Mrv1652304272018242D
11 11 0 0 0 0 999 V2000
-0.8250 4.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 2.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 2.1435 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 -0.7145 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
0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 7 2 0 0 0 0
5 6 2 0 0 0 0
5 8 1 0 0 0 0
6 9 1 0 0 0 0
7 10 1 0 0 0 0
8 10 2 0 0 0 0
9 11 2 0 0 0 0
10 11 1 0 0 0 0
M END
> <DATABASE_ID>
CDB005474
> <DATABASE_NAME>
CDB
> <SMILES>
CCC\C=C\C1=CC=CC=N1
> <INCHI_IDENTIFIER>
InChI=1S/C10H13N/c1-2-3-4-7-10-8-5-6-9-11-10/h4-9H,2-3H2,1H3/b7-4+
> <INCHI_KEY>
QUBGFUVITBEKID-QPJJXVBHSA-N
> <FORMULA>
C10H13N
> <MOLECULAR_WEIGHT>
147.221
> <EXACT_MASS>
147.104799423
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
24
> <JCHEM_AVERAGE_POLARIZABILITY>
17.894147588232492
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(1E)-pent-1-en-1-yl]pyridine
> <ALOGPS_LOGP>
3.24
> <JCHEM_LOGP>
3.001708889666667
> <ALOGPS_LOGS>
-1.88
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
4.791858180803874
> <JCHEM_POLAR_SURFACE_AREA>
12.89
> <JCHEM_REFRACTIVITY>
48.015800000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.96e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(1E)-pent-1-en-1-yl]pyridine
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB005474
> <GENERIC_NAME>
2-(1-pentenyl-) pyridine
$$$$