Mrv1572004191601172D          

 19 21  0  0  0  0            999 V2000
    2.1434    6.1875    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
    2.8579    5.7750    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
    1.4289    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
    0.0000    2.4750    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
    2.1434    1.2375    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
    2.1434    4.5375    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    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
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  5  1  0  0  0  0
 11 10  2  0  0  0  0
 12  6  2  0  0  0  0
 12 10  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 13  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004311

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=C(\N=N\C2=CC=CC=C2)C2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H12N2O/c19-15-11-10-12-6-4-5-9-14(12)16(15)18-17-13-7-2-1-3-8-13/h1-11,19H/b18-17+

> <INCHI_KEY>
MRQIXHXHHPWVIL-ISLYRVAYSA-N

> <FORMULA>
C16H12N2O

> <MOLECULAR_WEIGHT>
248.285

> <EXACT_MASS>
248.094963014

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
27.03848322518926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(E)-2-phenyldiazen-1-yl]naphthalen-2-ol

> <ALOGPS_LOGP>
4.88

> <JCHEM_LOGP>
5.065050924333333

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.835565372037182

> <JCHEM_PKA_STRONGEST_BASIC>
-0.10283693969868335

> <JCHEM_POLAR_SURFACE_AREA>
44.95

> <JCHEM_REFRACTIVITY>
78.80810000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sudan 1

> <JCHEM_VEBER_RULE>
0

> <NAME>
C.I. Solvent Yellow 14

> <CAS>
842-07-9

> <SYNONYMS>
1-[(E)-2-phenyldiazen-1-yl]naphthalen-2-ol; 2-Naphthalenol, 1-(2-phenyldiazenyl)-; Sudan I

$$$$