Mrv0541 02241216452D          

  7  6  0  0  0  0            999 V2000
   -1.0731   -1.2383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM013177

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C6H11N/c1-2-3-4-5-6-7/h2-5H2,1H3

> <INCHI_KEY>
AILKHAQXUAOOFU-UHFFFAOYSA-N

> <FORMULA>
C6H11N

> <MOLECULAR_WEIGHT>
97.1582

> <EXACT_MASS>
97.089149357

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.151967673663744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexanenitrile

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
1.8688449943333336

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
30.0529

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexanenitrile

> <JCHEM_VEBER_RULE>
1

> <NAME>
Hexanenitrile

> <CAS>
628-73-9

$$$$