Mrv1652306031609072D          

 12 11  0  0  0  0            999 V2000
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0158    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7302    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724    1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  3  0  0  0  0
 10  4  3  0  0  0  0
 11  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM011805

> <DATABASE_NAME>
chemdb

> <SMILES>
N#CCCNCCNCCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C8H14N4/c9-3-1-5-11-7-8-12-6-2-4-10/h11-12H,1-2,5-8H2

> <INCHI_KEY>
RHRVANRKEISTIR-UHFFFAOYSA-N

> <FORMULA>
C8H14N4

> <MOLECULAR_WEIGHT>
166.228

> <EXACT_MASS>
166.121846467

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
19.202042217627326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({2-[(2-cyanoethyl)amino]ethyl}amino)propanenitrile

> <ALOGPS_LOGP>
-1.01

> <JCHEM_LOGP>
-1.0113920640000003

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.508218354551003

> <JCHEM_POLAR_SURFACE_AREA>
71.64

> <JCHEM_REFRACTIVITY>
46.9444

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({2-[(2-cyanoethyl)amino]ethyl}amino)propanenitrile

> <JCHEM_VEBER_RULE>
0

> <NAME>
Propanenitrile, 3,3'-(1,2-ethanediyldiimino)bis-

> <CAS>
3217-00-3

> <SYNONYMS>
3,3'-(ethylenediimino)bispropiononitrile

$$$$