Mrv0541 09211104342D          

  8  7  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 O   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
    2.4750   -1.4290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.4372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8538    0.8245    0.0000 H   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
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
> <DATABASE_NAME>
t3db

> <DATABASE_ID>
T3D1777

> <SMILES>
OC(=O)CBr

> <INCHI_IDENTIFIER>
InChI=1S/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)

> <INCHI_KEY>
InChIKey=KDPAWGWELVVRCH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
8.392641711060023

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
137.931641987

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H3BrO2

> <JCHEM_IUPAC>
2-bromoacetic acid

> <JCHEM_LOGP>
0.49949335833333336

> <JCHEM_MASS>
138.948

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
20.3804

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-bromoacetyl group

$$$$