Mrv0541 02241209522D          

 16 17  0  0  0  0            999 V2000
   -1.7790   -1.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9699   -1.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4038   -0.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5656    0.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2935    0.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9408   -0.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8087   -2.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4851    1.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    0.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6470    0.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3748    0.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9408   -0.2827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790    1.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4038    2.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5656    1.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2935    1.0918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB018417

> <DATABASE_NAME>
foodb

> <SMILES>
OC(=O)CC1(O)C(=O)NC2=C1C=C(O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H9NO5/c12-5-1-2-7-6(3-5)10(16,4-8(13)14)9(15)11-7/h1-3,12,16H,4H2,(H,11,15)(H,13,14)

> <INCHI_KEY>
BSACCBRVBZORKX-UHFFFAOYSA-N

> <FORMULA>
C10H9NO5

> <MOLECULAR_WEIGHT>
223.1822

> <EXACT_MASS>
223.048072403

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
20.333918536307458

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,5-dihydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
-0.15571961933333356

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.25726603915956

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.512219087286337

> <JCHEM_PKA_STRONGEST_BASIC>
-4.293188256422419

> <JCHEM_POLAR_SURFACE_AREA>
106.86000000000001

> <JCHEM_REFRACTIVITY>
53.65270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3,5-dihydroxy-2-oxo-1H-indol-3-yl)acetic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB018417

> <GENERIC_NAME>
(R)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid

$$$$