Mrv1652304272018502D
14 16 0 0 0 0 999 V2000
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
-3.3000 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
-2.8875 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
-1.6500 1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8875 -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
-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
-1.6500 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0625 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 4 1 0 0 0 0
2 6 1 0 0 0 0
3 5 2 0 0 0 0
3 9 1 0 0 0 0
4 10 2 0 0 0 0
5 11 1 0 0 0 0
6 12 2 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
8 11 1 0 0 0 0
9 14 2 0 0 0 0
10 12 1 0 0 0 0
11 13 2 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
M END
> <DATABASE_ID>
CDB005739
> <DATABASE_NAME>
CDB
> <SMILES>
C1=CC=C2C(C=CC3=C2N=CC=C3)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C13H9N/c1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12/h1-9H
> <INCHI_KEY>
WZJYKHNJTSNBHV-UHFFFAOYSA-N
> <FORMULA>
C13H9N
> <MOLECULAR_WEIGHT>
179.222
> <EXACT_MASS>
179.073499294
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
23
> <JCHEM_AVERAGE_POLARIZABILITY>
19.841751957870244
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
benzo[h]quinoline
> <ALOGPS_LOGP>
3.39
> <JCHEM_LOGP>
3.1203772279999997
> <ALOGPS_LOGS>
-3.68
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
3.551657704556994
> <JCHEM_POLAR_SURFACE_AREA>
12.89
> <JCHEM_REFRACTIVITY>
56.429500000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.79e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
benzo(H)quinoline
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB005739
> <GENERIC_NAME>
7,8-Benzoquinoline
$$$$