Mrv0541 02241210292D          

  7  6  0  0  0  0            999 V2000
   -0.6908   -1.0161    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6908   -0.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4227    0.2029    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0410    1.0161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0410    0.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6908   -0.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4227    0.2029    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033464

> <DATABASE_NAME>
chemdb

> <SMILES>
BrC(Br)C(=O)CI

> <INCHI_IDENTIFIER>
InChI=1S/C3H3Br2IO/c4-3(5)2(7)1-6/h3H,1H2

> <INCHI_KEY>
UDPFVNCNMONXIZ-UHFFFAOYSA-N

> <FORMULA>
C3H3Br2IO

> <MOLECULAR_WEIGHT>
341.768

> <EXACT_MASS>
339.759533432

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.507882574977742

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1-dibromo-3-iodopropan-2-one

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.0400279056666664

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.297598481557369

> <JCHEM_PKA_STRONGEST_BASIC>
-8.04479772242488

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
44.8876

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1-dibromo-3-iodopropan-2-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
1,1-Dibromo-3-iodo-2-propanone

> <CAS>
59227-99-5

$$$$