Mrv1718008301817232D          

  4  3  0  0  0  0            999 V2000
    0.0000    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6187    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  4  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14623

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(Cl)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H3ClO/c1-2(3)4/h1H3

> <INCHI_KEY>
WETWJCDKMRHUPV-UHFFFAOYSA-N

> <FORMULA>
C2H3ClO

> <MOLECULAR_WEIGHT>
78.5

> <EXACT_MASS>
77.9872424

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
6.447893536684997

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
acetyl chloride

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
0.30998393066666663

> <ALOGPS_LOGS>
0.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.32697969324128

> <JCHEM_PKA_STRONGEST_BASIC>
-9.08584390024597

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
16.502200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.11e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetyl chloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB14623

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT002299

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Acetyl chloride

> <SYNONYMS>
Acetic acid chloride; Acetic chloride; Ethanoyl chloride

$$$$