Mrv1652304272018412D
11 11 0 0 0 0 999 V2000
-2.0625 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 -0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
2 4 2 0 0 0 0
3 5 1 0 0 0 0
4 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 2 0 0 0 0
6 9 1 0 0 0 0
7 11 1 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
9 10 2 0 0 0 0
M END
> <DATABASE_ID>
CDB005642
> <DATABASE_NAME>
CDB
> <SMILES>
CCCC1=C(C=C)C=CN=C1
> <INCHI_IDENTIFIER>
InChI=1S/C10H13N/c1-3-5-10-8-11-7-6-9(10)4-2/h4,6-8H,2-3,5H2,1H3
> <INCHI_KEY>
LGFVLZYGYCUEOF-UHFFFAOYSA-N
> <FORMULA>
C10H13N
> <MOLECULAR_WEIGHT>
147.221
> <EXACT_MASS>
147.104799423
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
24
> <JCHEM_AVERAGE_POLARIZABILITY>
17.443186386865893
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-ethenyl-3-propylpyridine
> <ALOGPS_LOGP>
3.53
> <JCHEM_LOGP>
2.894834176333333
> <ALOGPS_LOGS>
-1.84
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
5.898472459857944
> <JCHEM_POLAR_SURFACE_AREA>
12.89
> <JCHEM_REFRACTIVITY>
47.830600000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.13e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-ethenyl-3-propylpyridine
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB005642
> <GENERIC_NAME>
3-propyl-4-vinylpyridine
$$$$