Mrv1652306031606102D          

 14 15  0  0  0  0            999 V2000
   -2.5559    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    7.7270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042761

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C1CC1)C(=O)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H13ClO/c1-8(9-2-3-9)12(14)10-4-6-11(13)7-5-10/h4-9H,2-3H2,1H3

> <INCHI_KEY>
LRWCURGZPQWMRG-UHFFFAOYSA-N

> <FORMULA>
C12H13ClO

> <MOLECULAR_WEIGHT>
208.69

> <EXACT_MASS>
208.0654927

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
22.52729638453438

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-chlorophenyl)-2-cyclopropylpropan-1-one

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
3.646321995

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.008731976193342

> <JCHEM_PKA_STRONGEST_BASIC>
-7.50314532879896

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
57.814400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-chlorophenyl)-2-cyclopropylpropan-1-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
1-Propanone, 1-(4-chlorophenyl)-2-cyclopropyl-

> <CAS>
123989-29-7

$$$$