Mrv0541 05061309352D          

  9  9  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  3  2  0  0  0  0
  8  5  1  0  0  0  0
  9  4  2  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB016129

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=C)C1=CN=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8N2/c1-6(2)7-5-8-3-4-9-7/h3-5H,1H2,2H3

> <INCHI_KEY>
JMKUTMOIKCXELD-UHFFFAOYSA-N

> <FORMULA>
C7H8N2

> <MOLECULAR_WEIGHT>
120.1518

> <EXACT_MASS>
120.068748266

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.900469130426732

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(prop-1-en-2-yl)pyrazine

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
0.9598479606666668

> <ALOGPS_LOGS>
-0.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.7922349337082373

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
35.3405

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.21e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(prop-1-en-2-yl)pyrazine

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB016129

> <GENERIC_NAME>
(1-Methylethenyl)pyrazine

$$$$