Mrv0541 09071422412D          

 10 10  0  0  0  0            999 V2000
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  1  1  0  0  0  0
  7  2  2  0  0  0  0
  7  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4656

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H7ClO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3

> <INCHI_KEY>
BUZYGTVTZYSBCU-UHFFFAOYSA-N

> <FORMULA>
C8H7ClO

> <MOLECULAR_WEIGHT>
154.594

> <EXACT_MASS>
154.018542553

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
15.349909305287927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4-chlorophenyl)ethan-1-one

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.134938011

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.056455198414668

> <JCHEM_PKA_STRONGEST_BASIC>
-7.388219466297953

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
41.265600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-chloroacetophenone

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4656

> <NAME>
P-Chloroacetophenone

> <CAS>
99-91-2

> <TYPES>
Organic Compound; Organochloride; Ester; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

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