Mrv1652306031608052D          

 17 16  0  0  0  0            999 V2000
   -7.3145    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8855    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1711    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4566    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7421    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0276    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8842    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1698    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6881    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5447    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1171    4.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2592    3.8743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  3  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044345

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCNCCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C15H30N2/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16/h17H,2-12,14-15H2,1H3

> <INCHI_KEY>
DKRQDOPNZFOLQD-UHFFFAOYSA-N

> <FORMULA>
C15H30N2

> <MOLECULAR_WEIGHT>
238.419

> <EXACT_MASS>
238.240898974

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
32.643990062660336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(dodecylamino)propanenitrile

> <ALOGPS_LOGP>
5.30

> <JCHEM_LOGP>
4.460514774333333

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.195912547172155

> <JCHEM_POLAR_SURFACE_AREA>
35.82

> <JCHEM_REFRACTIVITY>
75.1383

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(dodecylamino)propanenitrile

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-(dodecylamino)propiononitrile

> <CAS>
4763-40-0

$$$$