Mrv0541 02241201472D          

  7  6  0  0  0  0            999 V2000
    8.3594  -10.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1844  -10.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5969  -11.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5969   -9.6627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9469   -9.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9469  -11.0916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1844  -11.8061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  2  0  0  0  0
  7  3  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011602

> <DATABASE_NAME>
bmdb

> <SMILES>
NC(C=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H5NO3/c4-2(1-5)3(6)7/h1-2H,4H2,(H,6,7)

> <INCHI_KEY>
XMTCKNXTTXDPJX-UHFFFAOYSA-N

> <FORMULA>
C3H5NO3

> <MOLECULAR_WEIGHT>
103.0767

> <EXACT_MASS>
103.026943031

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
8.592981726643526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-oxopropanoic acid

> <ALOGPS_LOGP>
-2.78

> <JCHEM_LOGP>
-3.5556656946363905

> <ALOGPS_LOGS>
0.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.720415685624044

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.657152128565897

> <JCHEM_PKA_STRONGEST_BASIC>
7.183752655408849

> <JCHEM_POLAR_SURFACE_AREA>
80.39

> <JCHEM_REFRACTIVITY>
21.058100000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-formylglycine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011602

> <GENERIC_NAME>
3-Oxoalanine

$$$$