Mrv1652304272019112D
10 10 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
-2.0625 -0.7145 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
0.4125 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
-0.8250 0.0000 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
-0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
2 8 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
4 9 1 0 0 0 0
5 10 2 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
M END
> <DATABASE_ID>
CDB005935
> <DATABASE_NAME>
CDB
> <SMILES>
CC(C)CC1=CN=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C9H13N/c1-8(2)6-9-4-3-5-10-7-9/h3-5,7-8H,6H2,1-2H3
> <INCHI_KEY>
DEGXTCKEZCCZOP-UHFFFAOYSA-N
> <FORMULA>
C9H13N
> <MOLECULAR_WEIGHT>
135.2062
> <EXACT_MASS>
135.104799421
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
23
> <JCHEM_AVERAGE_POLARIZABILITY>
16.046264378132847
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-(2-methylpropyl)pyridine
> <ALOGPS_LOGP>
2.50
> <JCHEM_LOGP>
2.4451512046666672
> <ALOGPS_LOGS>
-1.31
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
5.549227964244922
> <JCHEM_POLAR_SURFACE_AREA>
12.89
> <JCHEM_REFRACTIVITY>
42.6929
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.64e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-(2-methylpropyl)pyridine
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB005935
> <GENERIC_NAME>
Pyridine, 3-(2-methylpropyl)-
$$$$