Mrv1652305271900162D          

 10 11  0  0  0  0            999 V2000
   24.1110  -12.4368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8548  -14.5489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8548  -13.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0742  -14.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0742  -13.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3363  -13.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3596  -14.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3596  -13.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6451  -14.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6451  -13.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB023310

> <DATABASE_NAME>
foodb

> <SMILES>
OC1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H

> <INCHI_KEY>
PCKPVGOLPKLUHR-UHFFFAOYSA-N

> <FORMULA>
C8H7NO

> <MOLECULAR_WEIGHT>
133.1473

> <EXACT_MASS>
133.052763851

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.780140299547636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1H-indol-3-ol

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
1.768442487333333

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.369886121128292

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.148720316813929

> <JCHEM_PKA_STRONGEST_BASIC>
-6.265104403410967

> <JCHEM_POLAR_SURFACE_AREA>
36.019999999999996

> <JCHEM_REFRACTIVITY>
39.1254

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
indoxyl

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB023310

> <GENERIC_NAME>
Indoxyl

$$$$