Mrv1652306031608532D          

 14 15  0  0  0  0            999 V2000
    0.7145    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884    0.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528    0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034    1.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526    0.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323    0.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032   -0.6457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119    1.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  7  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  2  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  2  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045167

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H9ClN2O/c1-7-5-10(14)13(12-7)9-4-2-3-8(11)6-9/h2-4,6H,5H2,1H3

> <INCHI_KEY>
RIOMUJXIGYZENC-UHFFFAOYSA-N

> <FORMULA>
C10H9ClN2O

> <MOLECULAR_WEIGHT>
208.65

> <EXACT_MASS>
208.0403406

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
20.912642443036987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3-chlorophenyl)-3-methyl-4,5-dihydro-1H-pyrazol-5-one

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
2.130745304

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.44402755517093

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3269026037349345

> <JCHEM_POLAR_SURFACE_AREA>
32.67

> <JCHEM_REFRACTIVITY>
54.297300000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3-chlorophenyl)-5-methyl-4H-pyrazol-3-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-(3-chlorophenyl)-2,4-dihydro-5-methyl-3H-pyrazol-3-one

> <CAS>
90-31-3

$$$$