Mrv0541 02231216212D          

  7  6  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02649

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H5NO3/c4-2(5)1-3(6)7/h1H2,(H2,4,5)(H,6,7)

> <INCHI_KEY>
CGJMROBVSBIBKP-UHFFFAOYSA-N

> <FORMULA>
C3H5NO3

> <MOLECULAR_WEIGHT>
103.0767

> <EXACT_MASS>
103.026943031

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9995468922981477

> <JCHEM_AVERAGE_POLARIZABILITY>
8.559531248080503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-carbamoylacetic acid

> <ALOGPS_LOGP>
-1.59

> <JCHEM_LOGP>
-1.138059882

> <ALOGPS_LOGS>
0.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.879408492428032

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6563995370059663

> <JCHEM_PKA_STRONGEST_BASIC>
-5.8513205269605

> <JCHEM_POLAR_SURFACE_AREA>
80.39000000000001

> <JCHEM_REFRACTIVITY>
20.81

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02649

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02184

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Amino-3-Oxopropanoic Acid

$$$$