Mrv1572004201615522D          

 31 32  0  0  0  0            999 V2000
    3.5724   -5.3625    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
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    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
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    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
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -1.9520    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   -2.6664    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 13 10  2  0  0  0  0
 14  7  1  0  0  0  0
 14 11  2  0  0  0  0
 15  9  1  0  0  0  0
 16  8  1  0  0  0  0
 17 11  1  0  0  0  0
 17 15  2  0  0  0  0
 18 10  1  0  0  0  0
 18 16  2  0  0  0  0
 19 12  1  0  0  0  0
 19 16  1  0  0  0  0
 20 13  1  0  0  0  0
 20 15  1  0  0  0  0
 21 14  1  0  0  0  0
 22 17  1  0  0  0  0
 23 21  2  0  0  0  0
 24 21  2  0  0  0  0
 25 22  2  0  0  0  0
 26 22  2  0  0  0  0
 30 18  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  27  -1  31   1
M  END
> <DATABASE_ID>
CHEM016128

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H14N4O7S.Na/c23-21(24)14-7-9-15(17(11-14)22(25)26)20-13-6-8-16(18(10-13)30(27,28)29)19-12-4-2-1-3-5-12;/h1-11,19-20H,(H,27,28,29);/q;+1/p-1

> <INCHI_KEY>
KKBFCPLWFWQNFB-UHFFFAOYSA-M

> <FORMULA>
C18H13N4NaO7S

> <MOLECULAR_WEIGHT>
452.37

> <EXACT_MASS>
452.04026423

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
39.838268681400905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 5-[(2,4-dinitrophenyl)amino]-2-(phenylamino)benzene-1-sulfonate

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
3.6077025281049733

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.594452400816412

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.184686266335757

> <JCHEM_PKA_STRONGEST_BASIC>
0.41077527221454685

> <JCHEM_POLAR_SURFACE_AREA>
172.89999999999998

> <JCHEM_REFRACTIVITY>
107.18059999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 5-[(2,4-dinitrophenyl)amino]-2-(phenylamino)benzenesulfonate

> <JCHEM_VEBER_RULE>
0

> <NAME>
CI Acid Orange 3

> <CAS>
6373-74-6

> <SYNONYMS>
C.I. Acid Orange 3; sodium 5-[(2,4-dinitrophenyl)amino]-2-(phenylamino)benzene-1-sulfonate

$$$$