Mrv1652304272018592D
16 18 0 0 0 0 999 V2000
-1.4595 3.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1394 1.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1246 2.4836 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
-0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2994 2.2974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5457 2.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3857 1.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8783 2.1481 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 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9645 1.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7182 0.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6320 0.1715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
2 10 1 0 0 0 0
3 11 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
5 7 1 0 0 0 0
6 12 2 0 0 0 0
7 13 2 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
9 11 1 0 0 0 0
10 15 2 0 0 0 0
11 14 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
13 16 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
M END
> <DATABASE_ID>
CDB005814
> <DATABASE_NAME>
CDB
> <SMILES>
CC1=C2NC3=CC=CC=C3C2=C(C)C(C)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C15H15N/c1-9-8-10(2)15-14(11(9)3)12-6-4-5-7-13(12)16-15/h4-8,16H,1-3H3
> <INCHI_KEY>
SCTBPXCVYKNUJA-UHFFFAOYSA-N
> <FORMULA>
C15H15N
> <MOLECULAR_WEIGHT>
209.292
> <EXACT_MASS>
209.120449487
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
31
> <JCHEM_AVERAGE_POLARIZABILITY>
25.128897129065056
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1,3,4-trimethyl-9H-carbazole
> <ALOGPS_LOGP>
4.58
> <JCHEM_LOGP>
4.631149857333334
> <ALOGPS_LOGS>
-4.81
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
15.609295107765561
> <JCHEM_POLAR_SURFACE_AREA>
15.79
> <JCHEM_REFRACTIVITY>
68.59580000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.21e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1,3,4-trimethyl-9H-carbazole
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB005814
> <GENERIC_NAME>
1,3,4-trimethyl carbazoles
$$$$