Mrv1652304272019142D          

 13 14  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
   -0.7930    2.1346    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
   -2.2451   -0.3805    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
   -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 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  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005953

> <DATABASE_NAME>
CDB

> <SMILES>
C\C=C\C1NC(C)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C12H15N/c1-3-6-12-11-8-5-4-7-10(11)9(2)13-12/h3-9,12-13H,1-2H3/b6-3+

> <INCHI_KEY>
URVPRFDUSBLXJH-ZZXKWVIFSA-N

> <FORMULA>
C12H15N

> <MOLECULAR_WEIGHT>
173.259

> <EXACT_MASS>
173.120449487

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.715692986559397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-3-[(1E)-prop-1-en-1-yl]-2,3-dihydro-1H-isoindole

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
2.877048859666666

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.361019045154633

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
56.78580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-3-[(1E)-prop-1-en-1-yl]-2,3-dihydro-1H-isoindole

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB005953

> <GENERIC_NAME>
1-propenyl-3-methyl-2-azaindan

$$$$