Mrv0541 02241214252D          

 11 11  0  0  0  0            999 V2000
   -1.0699    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0699   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566   -0.8246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    0.8232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB013468

> <DATABASE_NAME>
foodb

> <SMILES>
CCC1=NC(C)=CN=C1C=C

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N2/c1-4-8-9(5-2)11-7(3)6-10-8/h4,6H,1,5H2,2-3H3

> <INCHI_KEY>
YSQNQOKRWIKETP-UHFFFAOYSA-N

> <FORMULA>
C9H12N2

> <MOLECULAR_WEIGHT>
148.205

> <EXACT_MASS>
148.100048394

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.12338581767108

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethenyl-3-ethyl-5-methylpyrazine

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
1.471540323

> <ALOGPS_LOGS>
-1.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.9254807473156519

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
44.793299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethenyl-3-ethyl-5-methylpyrazine

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB013468

> <GENERIC_NAME>
3-Ethyl-5-methyl-2-vinylpyrazine

$$$$