Mrv2104 03142210452D          

 10 10  0  0  0  0            999 V2000
    0.0000    1.8563    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
   -0.7145   -0.2062    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   -0.6187    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    0.6187    0.0000 N   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   -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
  4  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002348

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1=CN=C(C=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N2O2/c1-4-2-8-5(3-7-4)6(9)10/h2-3H,1H3,(H,9,10)

> <INCHI_KEY>
RBYJWCRKFLGNDB-UHFFFAOYSA-N

> <FORMULA>
C6H6N2O2

> <MOLECULAR_WEIGHT>
138.126

> <EXACT_MASS>
138.042927441

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996771212360857

> <JCHEM_AVERAGE_POLARIZABILITY>
12.931142175499794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methylpyrazine-2-carboxylic acid

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
-0.2872956353333333

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6280135636801125

> <JCHEM_PKA_STRONGEST_BASIC>
0.3048044184479987

> <JCHEM_POLAR_SURFACE_AREA>
63.08

> <JCHEM_REFRACTIVITY>
33.2199

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methylpyrazine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$