Mrv1652304272018362D
13 14 0 0 0 0 999 V2000
-0.4125 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8875 0.7144 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
0.4125 0.7144 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
-2.0625 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 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 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
2 9 1 0 0 0 0
3 10 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
5 10 1 0 0 0 0
6 11 2 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 11 1 0 0 0 0
9 13 2 0 0 0 0
10 12 2 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
M END
> <DATABASE_ID>
CDB005595
> <DATABASE_NAME>
CDB
> <SMILES>
CCC1=C2N=C(C)C=CC2=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C12H13N/c1-3-10-5-4-6-11-8-7-9(2)13-12(10)11/h4-8H,3H2,1-2H3
> <INCHI_KEY>
ZPVSAUSAHRIAQM-UHFFFAOYSA-N
> <FORMULA>
C12H13N
> <MOLECULAR_WEIGHT>
171.243
> <EXACT_MASS>
171.104799423
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
26
> <JCHEM_AVERAGE_POLARIZABILITY>
20.15001123091519
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
8-ethyl-2-methylquinoline
> <ALOGPS_LOGP>
3.69
> <JCHEM_LOGP>
3.220260694666666
> <ALOGPS_LOGS>
-3.04
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
5.141660068097011
> <JCHEM_POLAR_SURFACE_AREA>
12.89
> <JCHEM_REFRACTIVITY>
54.21300000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.56e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
8-ethyl-2-methylquinoline
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB005595
> <GENERIC_NAME>
8-Ethyl-2-methylquinoline
$$$$