Mrv2104 03142210092D          

 10 10  0  0  0  0            999 V2000
    0.7145    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
 10  5  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002346

> <DATABASE_NAME>
phytohub

> <SMILES>
OC(=O)C1=CNC(=O)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H4N2O3/c8-4-2-6-3(1-7-4)5(9)10/h1-2H,(H,7,8)(H,9,10)

> <INCHI_KEY>
CGQFCIHUUCMACC-UHFFFAOYSA-N

> <FORMULA>
C5H4N2O3

> <MOLECULAR_WEIGHT>
140.098

> <EXACT_MASS>
140.022191997

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.000195495054118

> <JCHEM_AVERAGE_POLARIZABILITY>
11.629148602193414

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-oxo-4,5-dihydropyrazine-2-carboxylic acid

> <ALOGPS_LOGP>
-1.11

> <JCHEM_LOGP>
-0.6662376249999998

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.642652498678057

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5071270551775195

> <JCHEM_PKA_STRONGEST_BASIC>
-6.041489258578606

> <JCHEM_POLAR_SURFACE_AREA>
78.76

> <JCHEM_REFRACTIVITY>
31.8866

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-oxo-4H-pyrazine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$