Mrv1652304272019142D          

 13 14  0  0  0  0            999 V2000
   -1.4061    2.6866    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
   -0.7930    2.1346    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
   -0.4125    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
   -1.6320    0.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182    0.9920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005951

> <DATABASE_NAME>
CDB

> <SMILES>
CCC1NC(C=C)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C12H15N/c1-3-11-9-7-5-6-8-10(9)12(4-2)13-11/h3,5-8,11-13H,1,4H2,2H3

> <INCHI_KEY>
IBTYFMYISVTULU-UHFFFAOYSA-N

> <FORMULA>
C12H15N

> <MOLECULAR_WEIGHT>
173.259

> <EXACT_MASS>
173.120449487

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.53401214516287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-ethenyl-3-ethyl-2,3-dihydro-1H-isoindole

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
3.0129362599999996

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.49864759812947

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
55.636300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-ethenyl-3-ethyl-2,3-dihydro-1H-isoindole

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB005951

> <GENERIC_NAME>
3-ethyl-1-vinyl-2-azaindan

$$$$