Mrv1652306031608052D          

  7  6  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
    0.1105    1.2375    0.0000 O   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
  7  4  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044343

> <DATABASE_NAME>
chemdb

> <SMILES>
ClCCCC(Cl)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H6Cl2O/c5-3-1-2-4(6)7/h1-3H2

> <INCHI_KEY>
CDIIZULDSLKBKV-UHFFFAOYSA-N

> <FORMULA>
C4H6Cl2O

> <MOLECULAR_WEIGHT>
140.99

> <EXACT_MASS>
139.9795702

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
12.424087916139365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-chlorobutanoyl chloride

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
1.3730016819999997

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.260253904643783

> <JCHEM_PKA_STRONGEST_BASIC>
-9.146771026255726

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
30.7098

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butanoyl chloride, 4-chloro-

> <JCHEM_VEBER_RULE>
1

> <NAME>
4-chlorobutyryl chloride

> <CAS>
4635-59-0

$$$$