10757
  Mrv1652303202019002D          

 17 17  0  0  0  0            999 V2000
    3.0790    1.8563    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -0.3630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.3630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -1.6995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.6995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.3678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2540    0.5506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    1.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  2  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4659

> <DATABASE_NAME>
t3db

> <SMILES>
[H]C1=C([H])C([H])=C(C([H])=C1[H])C(=O)C([H])([H])Cl

> <INCHI_IDENTIFIER>
InChI=1S/C8H7ClO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6H2

> <INCHI_KEY>
IMACFCSSMIZSPP-UHFFFAOYSA-N

> <FORMULA>
C8H7ClO

> <MOLECULAR_WEIGHT>
154.594

> <EXACT_MASS>
154.018542553

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
15.060341244543498

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-chloro-1-phenylethan-1-one

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
2.068237144666667

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.370267906027696

> <JCHEM_PKA_STRONGEST_BASIC>
-7.71496265346217

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
41.214

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenacyl chloride

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4659

> <NAME>
a-Chloroacetophenone

> <CAS>
532-27-4

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

$$$$