Mrv0541 02231219542D          

 18 19  0  0  0  0            999 V2000
   15.8813   -2.6062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7665   -5.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5230   -2.1623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3051   -5.1288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0104   -3.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6905   -6.7969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8177   -3.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9468   -4.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0740   -2.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7541   -4.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4810   -5.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9099   -6.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6905   -5.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9099   -5.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1720   -6.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1955   -5.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4810   -6.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1955   -6.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0004185

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N2O4/c15-8-1-2-10-9(4-8)7(5-13-10)3-11(16)14-6-12(17)18/h1-2,4-5,13,15H,3,6H2,(H,14,16)(H,17,18)

> <INCHI_KEY>
LFUCRBSGQMAKCO-UHFFFAOYSA-N

> <FORMULA>
C12H12N2O4

> <MOLECULAR_WEIGHT>
248.2347

> <EXACT_MASS>
248.079706882

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
24.148495508167144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(5-hydroxy-1H-indol-3-yl)acetamido]acetic acid

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
0.3009075370000004

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.55283976733178

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.654659560988968

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8476248457107056

> <JCHEM_POLAR_SURFACE_AREA>
102.41999999999999

> <JCHEM_REFRACTIVITY>
63.23650000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxyindoleacetylglycine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004185

> <GENERIC_NAME>
5-Hydroxyindoleacetylglycine

> <SYNONYMS>
Glycine 1.5% in Plastic Container

$$$$