Mrv0541 02231216222D          

  5  4  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4662

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)CCl

> <INCHI_IDENTIFIER>
InChI=1S/C3H5ClO/c1-3(5)2-4/h2H2,1H3

> <INCHI_KEY>
BULLHNJGPPOUOX-UHFFFAOYSA-N

> <FORMULA>
C3H5ClO

> <MOLECULAR_WEIGHT>
92.524

> <EXACT_MASS>
92.002892489

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
8.381076150158586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-chloropropan-2-one

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
0.6436236183333331

> <ALOGPS_LOGS>
-0.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.13165795102372

> <JCHEM_PKA_STRONGEST_BASIC>
-7.584034585649073

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
20.948

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.46e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tonite

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4662

> <NAME>
Chloracetone

> <CAS>
78-95-5

> <SYNONYMS>
1-Chloro-2-ketopropane; 1-Chloro-2-propanone; 3-Chloro-2-propanone; Acetonyl chloride; alpha-Chloroacetone; CHLOROACETONE; Chloromethyl methyl ketone; Chloropropanone; Monochloroacetone

> <TYPES>
Organic Compound; Organochloride; Pesticide; Insecticide; Lachrymator; Synthetic Compound

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