Mrv1652307222018322D          

 15 16  0  0  0  0            999 V2000
   -1.6433    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8982   -0.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3462   -1.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5392   -0.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4239    1.1418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8363    0.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2843   -0.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693    0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3830    0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1838   -0.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8982    0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8982    0.9748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6127   -0.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6127   -1.0876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3271    0.1499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4  7  1  0  0  0  0
  6  1  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00169

> <DATABASE_NAME>
YMDB

> <SMILES>
OC(=O)C(=O)CC1=CNC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)

> <INCHI_KEY>
RSTKLPZEZYGQPY-UHFFFAOYSA-N

> <FORMULA>
C11H9NO3

> <MOLECULAR_WEIGHT>
203.1941

> <EXACT_MASS>
203.058243159

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
19.72292001680295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(1H-indol-3-yl)-2-oxopropanoic acid

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
1.9989757659999996

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.040628284598952

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4941090875988134

> <JCHEM_PKA_STRONGEST_BASIC>
-9.759146672079298

> <JCHEM_POLAR_SURFACE_AREA>
70.16

> <JCHEM_REFRACTIVITY>
53.79810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(indol-3-yl)pyruvic acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00169

> <GENERIC_NAME>
3-(indol-3-yl)pyruvic acid

> <SYNONYMS>
(Indol-3-yl)pyruvate; (indol-3-yl)pyruvic acid; 1H-Indole-3-propanoic acid, &alpha; 1H-Indole-3-propanoic acid, alpha-oxo-; 3-(1H-Indol-3-yl)-2-oxopropanoic acid; 3-(Indol-3-yl)pyruvate; 3-Indolepyruvic acid; 3-Indolylpyroracemic acid; 3-Indolylpyruvic acid; beta-Indolepyruvic acid; beta-Indolylpyruvic acid; Indole-3-pyruvate; indole-3-pyruvic acid; indole-3-pyruvic acid monohydrate; Indolepyruvate; Indolepyruvic acid; Indolyl-3-pyruvate

$$$$