Mrv1652303102016482D          

 11 12  0  0  0  0            999 V2000
   11.9990  -11.2855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7135  -10.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4280  -11.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1425  -10.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9271  -11.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4116  -10.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9271   -9.7932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1425  -10.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4280   -9.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7135  -10.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9990   -9.6356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0095988

> <DATABASE_NAME>
bmdb

> <SMILES>
OC1=C(O)C=C2NCCC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h3-4,9-11H,1-2H2

> <INCHI_KEY>
VGSVNUGKHOVSPK-UHFFFAOYSA-N

> <FORMULA>
C8H9NO2

> <MOLECULAR_WEIGHT>
151.1626

> <EXACT_MASS>
151.063328537

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.449357917165017

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydro-1H-indole-5,6-diol

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
0.8787818063333332

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.445582340526169

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.95090718048077

> <JCHEM_PKA_STRONGEST_BASIC>
5.586773155653965

> <JCHEM_POLAR_SURFACE_AREA>
52.489999999999995

> <JCHEM_REFRACTIVITY>
43.523199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydro-1H-indole-5,6-diol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0095988

> <GENERIC_NAME>
Leukoaminochrome

$$$$