Mrv1572004191602402D          

  6  5  0  0  0  0            999 V2000
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009390

> <DATABASE_NAME>
chemdb

> <SMILES>
ClCCCCCl

> <INCHI_IDENTIFIER>
InChI=1S/C4H8Cl2/c5-3-1-2-4-6/h1-4H2

> <INCHI_KEY>
KJDRSWPQXHESDQ-UHFFFAOYSA-N

> <FORMULA>
C4H8Cl2

> <MOLECULAR_WEIGHT>
127.01

> <EXACT_MASS>
126.0003057

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
12.549191113821038

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4-dichlorobutane

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
2.0778270413333333

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
30.1656

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-dichlorobutane

> <JCHEM_VEBER_RULE>
1

> <NAME>
3-Aminocrotonitrile

> <CAS>
1118-61-2

$$$$