Mrv1533004251509522D          

  5  4  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    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
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045159

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(Cl)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H5ClO/c1-2-3(4)5/h2H2,1H3

> <INCHI_KEY>
RZWZRACFZGVKFM-UHFFFAOYSA-N

> <FORMULA>
C3H5ClO

> <MOLECULAR_WEIGHT>
92.52

> <EXACT_MASS>
92.0028925

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
8.321407350017529

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propanoyl chloride

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
1.0105197776666663

> <ALOGPS_LOGS>
-0.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.905335018061344

> <JCHEM_PKA_STRONGEST_BASIC>
-9.141410427962374

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
21.1291

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propanoyl chloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
propionyl chloride

> <CAS>
79-03-8

$$$$