Mrv1572004191603012D          

  7  6  0  0  0  0            999 V2000
    3.3809   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  3  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM010610

> <DATABASE_NAME>
chemdb

> <SMILES>
CN(C)CCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C5H10N2/c1-7(2)5-3-4-6/h3,5H2,1-2H3

> <INCHI_KEY>
MTPJEFOSTIKRSS-UHFFFAOYSA-N

> <FORMULA>
C5H10N2

> <MOLECULAR_WEIGHT>
98.149

> <EXACT_MASS>
98.08439833

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.432424800588828

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(dimethylamino)propanenitrile

> <ALOGPS_LOGP>
-0.05

> <JCHEM_LOGP>
-0.03688562299999971

> <ALOGPS_LOGS>
-0.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
6.923628731829095

> <JCHEM_POLAR_SURFACE_AREA>
27.03

> <JCHEM_REFRACTIVITY>
29.751399999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.30e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(dimethylamino)propanenitrile

> <JCHEM_VEBER_RULE>
1

> <NAME>
Propanenitrile, 3-(dimethylamino)-

> <CAS>
1738-25-6

> <SYNONYMS>
3-(dimethylamino)propanenitrile; 3-Dimethylaminopropionitrile; 3-dimethylaminopropiononitrile

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