Mrv1572004221604122D          

 31 32  0  0  0  0            999 V2000
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006    7.9480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8756    9.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    8.6625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  2  0  0  0  0
 10  9  2  0  0  0  0
 12  1  1  0  0  0  0
 12  3  1  0  0  0  0
 12 11  2  0  0  0  0
 13  2  1  0  0  0  0
 13 11  1  0  0  0  0
 14  4  2  0  0  0  0
 14  5  1  0  0  0  0
 15  6  2  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 16 13  2  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 18  2  0  0  0  0
 20 17  2  0  0  0  0
 20 19  1  0  0  0  0
 21 14  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  4  0  0  0
 23 21  2  0  0  0  0
 24 19  1  4  0  0  0
 24 22  2  0  0  0  0
 25 18  1  0  0  0  0
 26 20  1  0  0  0  0
 30 15  1  0  0  0  0
 30 27  1  0  0  0  0
 30 28  2  0  0  0  0
 30 29  2  0  0  0  0
M  CHG  2  25  -1  31   1
M  END
> <DATABASE_ID>
CHEM009916

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].CC1=CC(C)=C(C=C1)N=NC1=C([O-])C=CC(N=NC2=CC=C(C=C2)S(O)(=O)=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18N4O5S.Na/c1-12-3-8-16(13(2)11-12)22-24-19-18(25)10-9-17(20(19)26)23-21-14-4-6-15(7-5-14)30(27,28)29;/h3-11,25-26H,1-2H3,(H,27,28,29);/q;+1/p-1

> <INCHI_KEY>
FIKBURFLPVUDAX-UHFFFAOYSA-M

> <FORMULA>
C20H17N4NaO5S

> <MOLECULAR_WEIGHT>
448.43

> <EXACT_MASS>
448.08173512

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
43.24692899338052

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 2-[2-(2,4-dimethylphenyl)diazen-1-yl]-3-hydroxy-4-[2-(4-sulfophenyl)diazen-1-yl]benzen-1-olate

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
4.405463315212904

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.232778629690193

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.81238708148051

> <JCHEM_PKA_STRONGEST_BASIC>
0.2678316400355757

> <JCHEM_POLAR_SURFACE_AREA>
147.1

> <JCHEM_REFRACTIVITY>
129.913

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 2-[2-(2,4-dimethylphenyl)diazen-1-yl]-3-hydroxy-4-[2-(4-sulfophenyl)diazen-1-yl]benzenolate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Benzenesulfonic acid, 4-[2-[3-[2-(dimethylphenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]-, sodium salt (1:1)

> <CAS>
1320-07-6

> <SYNONYMS>
C.I. Acid Orange 24, monosodium salt; sodium 4-(2-{3-[2-(2,4-dimethylphenyl)diazen-1-yl]-2,4-dihydroxyphenyl}diazen-1-yl)benzene-1-sulfonate

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