Mrv1652304272018142D          

  6  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    2.0624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  3  0  0  0  0
  4  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005372

> <DATABASE_NAME>
CDB

> <SMILES>
CN(C)CC#N

> <INCHI_IDENTIFIER>
InChI=1S/C4H8N2/c1-6(2)4-3-5/h4H2,1-2H3

> <INCHI_KEY>
PLXBWEPPAAQASG-UHFFFAOYSA-N

> <FORMULA>
C4H8N2

> <MOLECULAR_WEIGHT>
84.1197

> <EXACT_MASS>
84.068748266

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
9.392884814180904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(dimethylamino)acetonitrile

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
-0.2738983593333334

> <ALOGPS_LOGS>
-0.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.37565540022037

> <JCHEM_POLAR_SURFACE_AREA>
27.03

> <JCHEM_REFRACTIVITY>
25.052

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.38e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetonitrile, (dimethylamino)

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB005372

> <GENERIC_NAME>
Dimethylamino acetonitrile

$$$$