Mrv0541 02241204122D          

  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 Br  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>
T3D1778

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)CBr

> <INCHI_IDENTIFIER>
InChI=1S/C3H5BrO/c1-3(5)2-4/h2H2,1H3

> <INCHI_KEY>
VQFAIAKCILWQPZ-UHFFFAOYSA-N

> <FORMULA>
C3H5BrO

> <MOLECULAR_WEIGHT>
136.975

> <EXACT_MASS>
135.952377429

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
9.441421783476619

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-bromopropan-2-one

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
0.8291188809999996

> <ALOGPS_LOGS>
-0.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.79517383275039

> <JCHEM_PKA_STRONGEST_BASIC>
-7.497037845350995

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
23.9315

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bromoacetone

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1778

> <NAME>
Bromoacetone

> <CAS>
598-31-2

> <SYNONYMS>
.alpha.-bromoacetone; 1-Bromo-2-propanone; 1-Bromoacetone; 1-bromopropan-2-one; 2-Propanone, 1-bromo- (9CI); a-bromoacetone; Acetonyl bromide; Acetyl methyl bromide; Acetylmethyl bromide; Alpha-bromoacetone; B-stoff; BA; Ba (tear gas); Bromo-2-propanone; Bromomethyl methyl ketone; CH3COCH2Br; Martonite; Monobromoacetone

> <TYPES>
Organic Compound; Organobromide; Ketone; Bromide Compound; Plant Toxin; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

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