4-[(E)-2-carboxyethenyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid
PubChem CID: 89101593
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| Compound Synonyms | SCHEMBL13494855 |
|---|---|
| Topological Polar Surface Area | 145.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 576.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[(E)-2-carboxyethenyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Is Pains | True |
| Molecular Formula | C18H14O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GJHXGOBGPWPCCK-ZZXKWVIFSA-N |
| Fcsp3 | 0.1111111111111111 |
| Rotatable Bond Count | 4.0 |
| Compound Name | 4-[(E)-2-carboxyethenyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 358.069 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 358.069 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 358.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.134410861538462 |
| Inchi | InChI=1S/C18H14O8/c19-10-4-2-9(7-12(10)21)16-15(18(24)25)14-8(3-6-13(22)23)1-5-11(20)17(14)26-16/h1-7,15-16,19-21H,(H,22,23)(H,24,25)/b6-3+ |
| Smiles | C1=CC(=C(C=C1C2C(C3=C(C=CC(=C3O2)O)/C=C/C(=O)O)C(=O)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients