3,3-Diiodoacrylic acid
PubChem CID: 5325139
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| Compound Synonyms | 3,3-diiodoacrylic acid, 3,3-diiodo-2-propenoic acid, 3,3-diiodoprop-2-enoic Acid, SCHEMBL10524093, CHEBI:176854, LMFA01090140, NS00133726, InChI=1/C3H2I2O2/c4-2(5)1-3(6)7/h1H,(H,6,7 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 7.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 104.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,3-diiodoprop-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C3H2I2O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PMILBWLQIZVIJU-UHFFFAOYSA-N |
| Fcsp3 | 0.0 |
| Logs | -1.681 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.542 |
| Compound Name | 3,3-Diiodoacrylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 323.814 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 323.814 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 323.86 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9222010000000003 |
| Inchi | InChI=1S/C3H2I2O2/c4-2(5)1-3(6)7/h1H,(H,6,7) |
| Smiles | C(=C(I)I)C(=O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Platycarphella Carlinoides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pulicaria Dysenterica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Uncaria Quadrangularis (Plant) Rel Props:Source_db:cmaup_ingredients