Mrv1652304272019032D
13 15 0 0 0 0 999 V2000
-2.5752 1.1425 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 -0.7144 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
-2.0625 -0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1070 1.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8215 0.8070 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 0.0000 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 9 1 0 0 0 0
2 4 2 0 0 0 0
2 6 1 0 0 0 0
3 5 1 0 0 0 0
3 7 2 0 0 0 0
4 10 1 0 0 0 0
5 10 2 0 0 0 0
6 11 2 0 0 0 0
7 12 1 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
11 13 1 0 0 0 0
12 13 2 0 0 0 0
M END
> <DATABASE_ID>
CDB005859
> <DATABASE_NAME>
CDB
> <SMILES>
CC1=CC2=CC=CC3=CC=CC1=C23
> <INCHI_IDENTIFIER>
InChI=1S/C13H10/c1-9-8-11-6-2-4-10-5-3-7-12(9)13(10)11/h2-8H,1H3
> <INCHI_KEY>
QALUZRZBRMSBPM-UHFFFAOYSA-N
> <FORMULA>
C13H10
> <MOLECULAR_WEIGHT>
166.223
> <EXACT_MASS>
166.078250322
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
23
> <JCHEM_AVERAGE_POLARIZABILITY>
19.38340281177841
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1-methylacenaphthylene
> <ALOGPS_LOGP>
4.37
> <JCHEM_LOGP>
3.628712397
> <ALOGPS_LOGS>
-4.17
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0.0
> <JCHEM_REFRACTIVITY>
56.187000000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.14e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-methylacenaphthylene
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB005859
> <GENERIC_NAME>
Methylacenaphthalene
$$$$