Mrv0541 05061311412D          

  6  5  0  0  0  0            999 V2000
    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
    0.8250    1.4289    0.0000 I   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
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033465

> <DATABASE_NAME>
chemdb

> <SMILES>
BrCC(=O)CI

> <INCHI_IDENTIFIER>
InChI=1S/C3H4BrIO/c4-1-3(6)2-5/h1-2H2

> <INCHI_KEY>
YMHCIXGATYNJNH-UHFFFAOYSA-N

> <FORMULA>
C3H4BrIO

> <MOLECULAR_WEIGHT>
262.872

> <EXACT_MASS>
261.849020817

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.547769322932703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-bromo-3-iodopropan-2-one

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
1.7746797493333333

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.67120294085115

> <JCHEM_PKA_STRONGEST_BASIC>
-7.759831180164468

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
37.015299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-bromo-3-iodopropan-2-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
1-Bromo-3-iodoacetone

> <CAS>
59227-98-4

$$$$