Mrv0541 09071422412D          

  6  5  0  0  0  0            999 V2000
    0.8250   -1.4289    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
    1.2375    0.7145    0.0000 C   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
    0.8250    1.4289    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4652

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(=O)CBr

> <INCHI_IDENTIFIER>
InChI=1S/C4H7BrO/c1-2-4(6)3-5/h2-3H2,1H3

> <INCHI_KEY>
CCXQVBSQUQCEEO-UHFFFAOYSA-N

> <FORMULA>
C4H7BrO

> <MOLECULAR_WEIGHT>
151.002

> <EXACT_MASS>
149.968027493

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
11.39119249419421

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-bromobutan-2-one

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
1.5296547279999997

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.69130760580997

> <JCHEM_PKA_STRONGEST_BASIC>
-7.5563153762077775

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
28.558400000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-bromo-2-butanone

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4652

> <NAME>
Bromomethyl ethyl ketone

> <CAS>
816-40-0

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

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