Mrv0541 05061305502D          

  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    1.4289    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
    1.2375    2.1434    0.0000 I   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
    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  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025193

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)CCI

> <INCHI_IDENTIFIER>
InChI=1S/C3H5IO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)

> <INCHI_KEY>
KMRNTNDWADEIIX-UHFFFAOYSA-N

> <FORMULA>
C3H5IO2

> <MOLECULAR_WEIGHT>
199.9751

> <EXACT_MASS>
199.933422824

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.405722774575118

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-iodopropanoic acid

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
1.166783819

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.542412411677405

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
30.3285

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-iodopropionic acid

> <JCHEM_VEBER_RULE>
1

> <NAME>
3-Iodopropanoic acid

> <CAS>
141-76-4

$$$$