Mrv1572004191601202D          

 21 23  0  0  0  0            999 V2000
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 12  1  1  0  0  0  0
 12  7  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  5  2  0  0  0  0
 14  8  1  0  0  0  0
 15  6  2  0  0  0  0
 15 14  1  0  0  0  0
 16  9  1  0  0  0  0
 16 13  2  0  0  0  0
 17 10  1  0  0  0  0
 18 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19 16  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004401

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC(C)=C(C=C1)\N=N\C1=C(O)C=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H16N2O/c1-12-7-9-16(13(2)11-12)19-20-18-15-6-4-3-5-14(15)8-10-17(18)21/h3-11,21H,1-2H3/b20-19+

> <INCHI_KEY>
JBTHDAVBDKKSRW-FMQUCBEESA-N

> <FORMULA>
C18H16N2O

> <MOLECULAR_WEIGHT>
276.339

> <EXACT_MASS>
276.126263143

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
31.375232405330316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(E)-2-(2,4-dimethylphenyl)diazen-1-yl]naphthalen-2-ol

> <ALOGPS_LOGP>
5.45

> <JCHEM_LOGP>
6.091893703

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.83529323236354

> <JCHEM_PKA_STRONGEST_BASIC>
0.5404444300840128

> <JCHEM_POLAR_SURFACE_AREA>
44.95

> <JCHEM_REFRACTIVITY>
88.89050000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sudan II

> <JCHEM_VEBER_RULE>
0

> <NAME>
C.I. Solvent Orange 7

> <CAS>
3118-97-6

> <SYNONYMS>
1-[(E)-2-(2,4-dimethylphenyl)diazen-1-yl]naphthalen-2-ol; 2-Naphthalenol, 1-[2-(2,4-dimethylphenyl)diazenyl]-; Sudan II

$$$$