Mrv1572004221604262D          

 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 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724    1.0164    0.0000 O   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>
CHEM018012

> <DATABASE_NAME>
chemdb

> <SMILES>
N#CCCOCCOCCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2O2/c9-3-1-5-11-7-8-12-6-2-4-10/h1-2,5-8H2

> <INCHI_KEY>
VTHRQKSLPFJQHN-UHFFFAOYSA-N

> <FORMULA>
C8H12N2O2

> <MOLECULAR_WEIGHT>
168.196

> <EXACT_MASS>
168.089877634

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
18.377732673865513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[2-(2-cyanoethoxy)ethoxy]propanenitrile

> <ALOGPS_LOGP>
-0.25

> <JCHEM_LOGP>
-0.37653625066666696

> <ALOGPS_LOGS>
-1.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.844851965494182

> <JCHEM_POLAR_SURFACE_AREA>
66.04

> <JCHEM_REFRACTIVITY>
43.58260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[2-(2-cyanoethoxy)ethoxy]propanenitrile

> <JCHEM_VEBER_RULE>
0

> <NAME>
3,3'-(Ethylenedioxy)dipropiononitrile

> <CAS>
3386-87-6

> <SYNONYMS>
3-[2-(2-cyanoethoxy)ethoxy]propanenitrile

$$$$