Mrv0541 02231216022D          

  5  4  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
  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
M  END
> <DATABASE_ID>
T3D1777

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)CBr

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

> <INCHI_KEY>
KDPAWGWELVVRCH-UHFFFAOYSA-N

> <FORMULA>
C2H3BrO2

> <MOLECULAR_WEIGHT>
138.948

> <EXACT_MASS>
137.931641987

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
8.392641711060023

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-bromoacetic acid

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
0.49949335833333336

> <ALOGPS_LOGS>
-0.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.63899808037616

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
20.3804

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
to ntu

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1777

> <NAME>
Bromoacetic acid

> <CAS>
79-08-3

> <SYNONYMS>
.alpha.-bromoacetic acid; 2-Bromoacetic acid; a-Bromoacetic acid; a-Bromoethanoic acid; Acetic acid, bromo-, (solution); Acide bromacetique; BRM; Bromo-acetic acid; Bromoacetate; Bromoacetate ion; Bromoacetic acid (acd/name 4.0); Bromoacetic acid solution; Bromoacetic acid solution (dot); Bromoacetic acid, pract; Bromoacetic acid, solid; Bromoacetic acid, solid (dot); Bromoacetic acid, solution; Bromoethanoic acid; CH2BrCOOH; Kyselina bromoctova; Monobromessigsaeure; Monobromoacetic acid

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

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