Mrv1652306031608262D          

 21 23  0  0  0  0            999 V2000
    7.5572    1.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427    2.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572    1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283    1.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427    0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    1.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    1.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283    1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    2.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    3.1257    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -0.1743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -0.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
  9  8  2  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 15 14  2  0  0  0  0
 16 11  1  0  0  0  0
 16 14  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19 15  1  4  0  0  0
 19 17  2  0  0  0  0
 20 16  2  0  0  0  0
 21 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044637

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=NC1=C(C=C(Cl)C=C1)C(=O)C1=CC=CC=C1)C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14ClNO2/c18-13-8-9-15(19-17(21)12-6-7-12)14(10-13)16(20)11-4-2-1-3-5-11/h1-5,8-10,12H,6-7H2,(H,19,21)

> <INCHI_KEY>
ASZNGVSVGBZFFG-UHFFFAOYSA-N

> <FORMULA>
C17H14ClNO2

> <MOLECULAR_WEIGHT>
299.75

> <EXACT_MASS>
299.0713064

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
31.11279397051149

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-benzoyl-4-chlorophenyl)cyclopropanecarboximidic acid

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
4.78160679

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.610629538110612

> <JCHEM_PKA_STRONGEST_BASIC>
0.3754490371009932

> <JCHEM_POLAR_SURFACE_AREA>
49.66

> <JCHEM_REFRACTIVITY>
84.45559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-benzoyl-4-chlorophenyl)cyclopropanecarboximidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-(2-benzoyl-4-chlorophenyl)cyclopropanecarboxamide

> <CAS>
2896-97-1

$$$$