Mrv1572004201614322D          

  6  5  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
    0.8250    1.4289    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   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  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM015958

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=N)C(Br)I

> <INCHI_IDENTIFIER>
InChI=1S/C2H3BrINO/c3-1(4)2(5)6/h1H,(H2,5,6)

> <INCHI_KEY>
XQMKVQDLGURGON-UHFFFAOYSA-N

> <FORMULA>
C2H3BrINO

> <MOLECULAR_WEIGHT>
263.86

> <EXACT_MASS>
262.84427

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
13.73651662235068

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-bromo-2-iodoethanimidic acid

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
-0.6587020232185342

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.9350393136876756

> <JCHEM_PKA_STRONGEST_BASIC>
11.680498756657272

> <JCHEM_POLAR_SURFACE_AREA>
44.08

> <JCHEM_REFRACTIVITY>
45.7192

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-bromo-2-iodoethanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Bromoiodoacetamide

$$$$