Mrv1533004251506202D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 N   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
    2.0625    0.7145    0.0000 O   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 Cl  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  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM015955

> <DATABASE_NAME>
chemdb

> <SMILES>
NC(=O)C(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C2H3Cl2NO/c3-1(4)2(5)6/h1H,(H2,5,6)

> <INCHI_KEY>
WCGGWVOVFQNRRS-UHFFFAOYSA-N

> <FORMULA>
C2H3Cl2NO

> <MOLECULAR_WEIGHT>
127.95

> <EXACT_MASS>
126.9591691

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
9.770446022428796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2-dichloroacetamide

> <ALOGPS_LOGP>
-0.06

> <JCHEM_LOGP>
0.2512399996666666

> <ALOGPS_LOGS>
-0.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.717628701174288

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
24.4417

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dichloroacetamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Dichloroacetamide

> <CAS>
683-72-7

> <SYNONYMS>
2,2-Dichloroacetamide

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