Mrv1652304272018432D          

  8  8  0  0  0  0            999 V2000
   -0.5834    1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5834    1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5834    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5834    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  3  0  0  0  0
M  END
> <DATABASE_ID>
CDB005663

> <DATABASE_NAME>
CDB

> <SMILES>
CC1(C)CC(C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C7H11N/c1-7(2)3-6(4-7)5-8/h6H,3-4H2,1-2H3

> <INCHI_KEY>
JGQKDUIQJBOXRM-UHFFFAOYSA-N

> <FORMULA>
C7H11N

> <MOLECULAR_WEIGHT>
109.172

> <EXACT_MASS>
109.089149358

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.939716498229487

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,3-dimethylcyclobutane-1-carbonitrile

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
1.6460342563333332

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
32.6469

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,3-dimethylcyclobutane-1-carbonitrile

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB005663

> <GENERIC_NAME>
3,3-Dimethylcyclobutanecarbonitrile

$$$$