Mrv1652306031607292D          

  5  4  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
   -0.4125   -0.7145    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  2  2  0  0  0  0
  4  3  1  4  0  0  0
  5  2  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043966

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(O)=NBr

> <INCHI_IDENTIFIER>
InChI=1S/C2H4BrNO/c1-2(5)4-3/h1H3,(H,4,5)

> <INCHI_KEY>
VBTQNRFWXBXZQR-UHFFFAOYSA-N

> <FORMULA>
C2H4BrNO

> <MOLECULAR_WEIGHT>
137.964

> <EXACT_MASS>
136.947627

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
8.901587161280244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-bromoethanimidic acid

> <ALOGPS_LOGP>
0.57

> <JCHEM_LOGP>
0.7015831696666666

> <ALOGPS_LOGS>
-1.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.927380118252867

> <JCHEM_PKA_STRONGEST_BASIC>
0.40556719443353895

> <JCHEM_POLAR_SURFACE_AREA>
32.59

> <JCHEM_REFRACTIVITY>
22.9228

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-bromoethanimidic acid

> <JCHEM_VEBER_RULE>
1

> <NAME>
N-Bromoacetamide

> <CAS>
79-15-2

$$$$