3,3-Dichloropropenoic acid
PubChem CID: 15272
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| Compound Synonyms | 3,3-dichloroacrylic acid, 1561-20-2, 3,3-dichloropropenoic acid, 3,3-dichloroprop-2-enoic acid, 2-Propenoic acid, 3,3-dichloro-, 3,3-DICHLORO-2-PROPENOIC ACID, DTXSID101023620, MFCD11502460, 3,3-dichloroacrylicacid, SCHEMBL988365, DTXCID401578, CHEBI:186566, HYODZVPUCNBWNY-UHFFFAOYSA-N, BAA56120, BCP34639, LMFA01090073, AKOS006376239, AS-44280, SY073259, CS-0215142, A10419, EN300-227033, Z1205493743, InChI=1/C3H2Cl2O2/c4-2(5)1-3(6)7/h1H,(H,6,7, 830-778-4 |
|---|---|
| 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-dichloroprop-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C3H2Cl2O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HYODZVPUCNBWNY-UHFFFAOYSA-N |
| Fcsp3 | 0.0 |
| Logs | -0.944 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.65 |
| Compound Name | 3,3-Dichloropropenoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 139.943 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 139.943 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 140.95 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5929086000000001 |
| Inchi | InChI=1S/C3H2Cl2O2/c4-2(5)1-3(6)7/h1H,(H,6,7) |
| Smiles | C(=C(Cl)Cl)C(=O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ainsliaea Dissecta (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Platycarphella Carlinoides (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pulicaria Dysenterica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Uncaria Quadrangularis (Plant) Rel Props:Source_db:cmaup_ingredients