Mrv1572004201614312D          

  8  7  0  0  0  0            999 V2000
    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 C   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
   -0.4125   -0.7145    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   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
    1.2375    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  1  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM015932

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(=C(\Br)I)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H2BrIO2/c4-2(5)1-3(6)7/h1H,(H,6,7)/b2-1+

> <INCHI_KEY>
SGIUNFQIGNIHIS-OWOJBTEDSA-N

> <FORMULA>
C3H2BrIO2

> <MOLECULAR_WEIGHT>
276.855

> <EXACT_MASS>
275.82829

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
14.72350957302671

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-bromo-3-iodoprop-2-enoic acid

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
2.7053750116666664

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0128319639929826

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
46.6167

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-bromo-3-iodoprop-2-enoic acid

> <JCHEM_VEBER_RULE>
1

> <NAME>
(E)-3-Bromo-3-iodopropenoic acid

$$$$