3-(2,3,4-Trihydroxyphenyl)propanoic acid
PubChem CID: 5322049
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| Compound Synonyms | 3-(2,3,4-trihydroxyphenyl)propanoic acid, SCHEMBL490950, EN300-1844888, 959573-74-1 |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 205.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(2,3,4-trihydroxyphenyl)propanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C9H10O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FLBHMRBWGPQQKJ-UHFFFAOYSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -4.419 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.682 |
| Compound Name | 3-(2,3,4-Trihydroxyphenyl)propanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 198.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 198.053 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 198.17 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.565872057142857 |
| Inchi | InChI=1S/C9H10O5/c10-6-3-1-5(2-4-7(11)12)8(13)9(6)14/h1,3,10,13-14H,2,4H2,(H,11,12) |
| Smiles | C1=CC(=C(C(=C1CCC(=O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Boschniakia Rossica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Coptis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients