Mrv0541 02241220132D          

  9  9  0  0  0  0            999 V2000
   -0.7015    0.6190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7015   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417   -0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015    0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417    1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417   -1.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015   -1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000925

> <DATABASE_NAME>
foodb

> <SMILES>
CCC1=CN=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11N/c1-3-8-5-4-7(2)9-6-8/h4-6H,3H2,1-2H3

> <INCHI_KEY>
NTSLROIKFLNUIJ-UHFFFAOYSA-N

> <FORMULA>
C8H11N

> <MOLECULAR_WEIGHT>
121.1796

> <EXACT_MASS>
121.089149357

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.450691984773806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-ethyl-2-methylpyridine

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
1.844933612333333

> <ALOGPS_LOGS>
-0.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.185194488483392

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
38.1348

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.11e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-ethyl-2-methylpyridine

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB000925

> <GENERIC_NAME>
5-Ethyl-2-methylpyridine

$$$$