Mrv1652304272018582D
11 12 0 0 0 0 999 V2000
-2.4327 1.4046 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
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
-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 8 1 0 0 0 0
2 11 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 9 2 0 0 0 0
6 10 2 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 11 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
M END
> <DATABASE_ID>
CDB005809
> <DATABASE_NAME>
CDB
> <SMILES>
CN1C(C)=CC2=CC=CC=C12
> <INCHI_IDENTIFIER>
InChI=1S/C10H11N/c1-8-7-9-5-3-4-6-10(9)11(8)2/h3-7H,1-2H3
> <INCHI_KEY>
BJMUOUXGBFNLSN-UHFFFAOYSA-N
> <FORMULA>
C10H11N
> <MOLECULAR_WEIGHT>
145.205
> <EXACT_MASS>
145.089149358
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
22
> <JCHEM_AVERAGE_POLARIZABILITY>
17.13189004585921
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1,2-dimethyl-1H-indole
> <ALOGPS_LOGP>
2.97
> <JCHEM_LOGP>
2.4952451976666663
> <ALOGPS_LOGS>
-2.37
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
4.93
> <JCHEM_REFRACTIVITY>
47.1909
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.18e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1,2-dimethylindole
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB005809
> <GENERIC_NAME>
1,2-dimethyl-1H-Indole
$$$$