Mrv1572004191601152D          

  4  3  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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    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
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004245

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(Br)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H3BrO/c1-2(3)4/h1H3

> <INCHI_KEY>
FXXACINHVKSMDR-UHFFFAOYSA-N

> <FORMULA>
C2H3BrO

> <MOLECULAR_WEIGHT>
122.949

> <EXACT_MASS>
121.936728

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
7.5093769969825335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
acetyl bromide

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
0.46003671699999993

> <ALOGPS_LOGS>
-0.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.05872703948448

> <JCHEM_PKA_STRONGEST_BASIC>
-8.902988319255961

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
19.101100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.67e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetyl bromide

> <JCHEM_VEBER_RULE>
1

> <NAME>
Acetyl bromide

> <CAS>
506-96-7

$$$$