Mrv1652304272018362D
13 14 0 0 0 0 999 V2000
1.6500 1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -2.1434 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
-1.6500 0.0000 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
-0.8250 -1.4290 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
-1.6500 -1.4290 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 10 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 11 2 0 0 0 0
7 13 2 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
11 12 1 0 0 0 0
M END
> <DATABASE_ID>
CDB005601
> <DATABASE_NAME>
CDB
> <SMILES>
CCC1=CC2=CC=NC(C)=C2C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C12H13N/c1-3-10-4-5-12-9(2)13-7-6-11(12)8-10/h4-8H,3H2,1-2H3
> <INCHI_KEY>
WRAQDODNQDDBQZ-UHFFFAOYSA-N
> <FORMULA>
C12H13N
> <MOLECULAR_WEIGHT>
171.243
> <EXACT_MASS>
171.104799423
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
26
> <JCHEM_AVERAGE_POLARIZABILITY>
20.19146861307786
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
6-ethyl-1-methylisoquinoline
> <ALOGPS_LOGP>
3.57
> <JCHEM_LOGP>
2.8344103689999995
> <ALOGPS_LOGS>
-3.10
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
6.61428779914345
> <JCHEM_POLAR_SURFACE_AREA>
12.89
> <JCHEM_REFRACTIVITY>
54.585
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.35e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-ethyl-1-methylisoquinoline
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB005601
> <GENERIC_NAME>
1-Methyl-6-ethylisoquinoline
$$$$