Mrv1652309152017122D          

 14 15  0  0  0  0            999 V2000
   -2.4807    1.2282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4844   -0.4069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3524    0.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0669    1.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7815    0.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7815   -0.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0670   -0.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523   -0.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4321   -0.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9172    0.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4322    1.0730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7422    0.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1547   -0.3090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1548    1.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  9 10  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
  3 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 14  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0001253

> <DATABASE_NAME>
bmdb

> <SMILES>
OC(=O)C1=CC2=CC(O)=C(O)C=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10-12H,(H,13,14)

> <INCHI_KEY>
YFTGOBNOJKXZJC-UHFFFAOYSA-N

> <FORMULA>
C9H7NO4

> <MOLECULAR_WEIGHT>
193.1562

> <EXACT_MASS>
193.037507717

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
18.17230678832179

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,6-dihydroxy-1H-indole-2-carboxylic acid

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
1.042461197333333

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.725907037742457

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.112577263473689

> <JCHEM_PKA_STRONGEST_BASIC>
-6.3311678836379786

> <JCHEM_POLAR_SURFACE_AREA>
93.55000000000001

> <JCHEM_REFRACTIVITY>
48.24

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dhica

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0001253

> <GENERIC_NAME>
5,6-Dihydroxyindole-2-carboxylic acid

> <SYNONYMS>
5,6-Dhica; 5,6-Dihydroxy-1H-indole-2-carboxylate; 5,6-Dihydroxy-1H-indole-2-carboxylic acid; 5,6-Dihydroxy-2-indolecarboxylate; 5,6-Dihydroxy-2-indolecarboxylic acid; 5,6-Dihydroxy-2-indolylcarboxylate; 5,6-Dihydroxy-2-indolylcarboxylic acid; 5,6-Dihydroxyindole-2-carboxylate; DHI2C; DHICA

$$$$