Mrv0541 02241221512D          

  8  8  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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    1.2375    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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  1  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008913

> <DATABASE_NAME>
chemdb

> <SMILES>
C=CC1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H7N/c1-2-7-3-5-8-6-4-7/h2-6H,1H2

> <INCHI_KEY>
KFDVPJUYSDEJTH-UHFFFAOYSA-N

> <FORMULA>
C7H7N

> <MOLECULAR_WEIGHT>
105.1372

> <EXACT_MASS>
105.057849229

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
11.48984787590011

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-ethenylpyridine

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
1.4922754569999999

> <ALOGPS_LOGS>
-0.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.456683385346046

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
33.5874

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.95e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-vinylpyridine

> <JCHEM_VEBER_RULE>
1

> <NAME>
4-Vinylpyridine

> <CAS>
100-43-6

> <SYNONYMS>
4-ethenylpyridine; Pyridine, 4-ethenyl-

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