Mrv0541 07191213112D          
 
  5  4  0  0  0  0            999 V2000
   14.1418  -11.1320    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.8559  -11.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5703  -11.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8559  -12.3689    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.2970  -11.5515    0.0000 O   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
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM015978

> <DATABASE_NAME>
chemdb

> <SMILES>
ClC(Cl)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H2Cl2O/c3-2(4)1-5/h1-2H

> <INCHI_KEY>
NWQWQKUXRJYXFH-UHFFFAOYSA-N

> <FORMULA>
C2H2Cl2O

> <MOLECULAR_WEIGHT>
112.943

> <EXACT_MASS>
111.9482701

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
8.464196098085809

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2-dichloroacetaldehyde

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
0.8995663609999999

> <ALOGPS_LOGS>
-0.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.718905333956323

> <JCHEM_PKA_STRONGEST_BASIC>
-7.6605300436319865

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
21.694100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.27e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α,α-dichloroacetaldehyde

> <JCHEM_VEBER_RULE>
1

> <NAME>
Dichloroacetaldehyde

$$$$