Mrv2104 03142210372D          

  7  7  0  0  0  0            999 V2000
    0.0000    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  2  0  0  0  0
  7  5  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002347

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1=CN=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H6N2/c1-5-4-6-2-3-7-5/h2-4H,1H3

> <INCHI_KEY>
CAWHJQAVHZEVTJ-UHFFFAOYSA-N

> <FORMULA>
C5H6N2

> <MOLECULAR_WEIGHT>
94.117

> <EXACT_MASS>
94.053098201

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0661620737509954

> <JCHEM_AVERAGE_POLARIZABILITY>
9.732087004064836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpyrazine

> <ALOGPS_LOGP>
0.19

> <JCHEM_LOGP>
-0.3307288689999999

> <ALOGPS_LOGS>
0.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.422576981972182

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
26.3357

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.35e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylpyrazine

> <JCHEM_VEBER_RULE>
1

$$$$