Mrv1652305271900282D          

  7  6  0  0  0  0            999 V2000
   18.7655  -10.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6234  -10.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9090   -8.8645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4800   -9.6895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1945  -10.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9090   -9.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1945  -10.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002455

> <DATABASE_NAME>
bmdb

> <SMILES>
C\C(=N/O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H5NO3/c1-2(4-7)3(5)6/h7H,1H3,(H,5,6)/b4-2+

> <INCHI_KEY>
MVGBKLTYYAYYGY-DUXPYHPUSA-N

> <FORMULA>
C3H5NO3

> <MOLECULAR_WEIGHT>
103.0767

> <EXACT_MASS>
103.026943031

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
8.712947174361348

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-2-(hydroxyimino)propanoic acid

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
0.07535373933333342

> <ALOGPS_LOGS>
-0.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.030753191399501

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4214764862153864

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5551397143826025

> <JCHEM_POLAR_SURFACE_AREA>
69.89

> <JCHEM_REFRACTIVITY>
21.8114

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyruvic oxime

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002455

> <GENERIC_NAME>
Pyruvatoxime

> <SYNONYMS>
2-(hydroxyimino)propanoate; 2-(hydroxyimino)propanoic acid; 2-Oximinopropanoate; 2-Oximinopropanoic acid; Pyruvate oxime; Pyruvic oxime

$$$$