Mrv1652306031608482D          

 11 10  0  0  0  0            999 V2000
    2.1434   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.4586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.2539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.2539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  3  0  0  0  0
  9  3  3  0  0  0  0
 10  6  3  0  0  0  0
 11  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045073

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C#N)N(CC#N)CC#N

> <INCHI_IDENTIFIER>
InChI=1S/C7H8N4/c1-7(6-10)11(4-2-8)5-3-9/h7H,4-5H2,1H3

> <INCHI_KEY>
FIIUFZGDWANGEJ-UHFFFAOYSA-N

> <FORMULA>
C7H8N4

> <MOLECULAR_WEIGHT>
148.169

> <EXACT_MASS>
148.074896274

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.768546747266221

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[bis(cyanomethyl)amino]propanenitrile

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-0.633269767

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9655061326508534

> <JCHEM_POLAR_SURFACE_AREA>
74.61

> <JCHEM_REFRACTIVITY>
39.673700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[bis(cyanomethyl)amino]propanenitrile

> <JCHEM_VEBER_RULE>
0

> <NAME>
Propanenitrile, 2-[bis(cyanomethyl)amino]-

$$$$