Mrv1652304272018182D
12 13 0 0 0 0 999 V2000
-3.6428 -0.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0297 -0.1256 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
-0.9645 1.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2451 -0.3805 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
-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
-1.6320 0.1715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 8 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
4 6 1 0 0 0 0
5 10 2 0 0 0 0
6 11 2 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 12 1 0 0 0 0
9 12 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
M END
> <DATABASE_ID>
CDB005421
> <DATABASE_NAME>
CDB
> <SMILES>
C=CCN1CCC2=CC=CC=C12
> <INCHI_IDENTIFIER>
InChI=1S/C11H13N/c1-2-8-12-9-7-10-5-3-4-6-11(10)12/h2-6H,1,7-9H2
> <INCHI_KEY>
APNFARNYDIVXHJ-UHFFFAOYSA-N
> <FORMULA>
C11H13N
> <MOLECULAR_WEIGHT>
159.232
> <EXACT_MASS>
159.104799423
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
25
> <JCHEM_AVERAGE_POLARIZABILITY>
18.49892639987638
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-(prop-2-en-1-yl)-2,3-dihydro-1H-indole
> <ALOGPS_LOGP>
2.94
> <JCHEM_LOGP>
2.852428004333333
> <ALOGPS_LOGS>
-1.47
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
3.305841798205466
> <JCHEM_POLAR_SURFACE_AREA>
3.24
> <JCHEM_REFRACTIVITY>
52.958900000000014
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.35e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-(prop-2-en-1-yl)-2,3-dihydroindole
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB005421
> <GENERIC_NAME>
1H-Indole, 2,3-dihydro-1-(2-propen-1-yl)-
$$$$