Mrv1572004251606242D          

  8  8  0  0  0  0            999 V2000
   -0.1743    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1136    2.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2350    1.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3596    2.9881    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7114    1.5646    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0569    1.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009611

> <DATABASE_NAME>
chemdb

> <SMILES>
ClCC(=O)C1(Cl)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C5H6Cl2O/c6-3-4(8)5(7)1-2-5/h1-3H2

> <INCHI_KEY>
VHHGLRZRRBYTNE-UHFFFAOYSA-N

> <FORMULA>
C5H6Cl2O

> <MOLECULAR_WEIGHT>
153.0

> <EXACT_MASS>
151.9795702

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
13.308551185304959

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-chloro-1-(1-chlorocyclopropyl)ethan-1-one

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
1.874679114

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.602053538102648

> <JCHEM_PKA_STRONGEST_BASIC>
-8.082300315578362

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
32.9522

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chloro-1-(1-chlorocyclopropyl)ethanone

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-Chloro-1-(1-chlorocyclopropyl)ethanone

> <CAS>
120983-72-4

> <SYNONYMS>
(1-Chlorcyclopropyl)-chlormethylketon  , JAU 6476-Chlormethylketon

$$$$