Mrv1652306031606432D          

  7  7  0  0  0  0            999 V2000
    0.1136    2.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -0.2350    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
    0.7114    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
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM013205

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H7ClO/c1-4(7)5(6)2-3-5/h2-3H2,1H3

> <INCHI_KEY>
KADOHHPNWMXGNG-UHFFFAOYSA-N

> <FORMULA>
C5H7ClO

> <MOLECULAR_WEIGHT>
118.56

> <EXACT_MASS>
118.0185425

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
11.334695672336366

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
1.3373353039999998

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.271681123552803

> <JCHEM_PKA_STRONGEST_BASIC>
-7.713962109924873

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
28.199

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.79e+00 g/l

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

> <JCHEM_VEBER_RULE>
1

> <NAME>
1-(1-Chlorocyclopropyl)ethanone

> <CAS>
63141-09-3

$$$$