5,6-Dihydroxycyclohexa-1,3-diene-1-carboxylic acid
PubChem CID: 3
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| Compound Synonyms | 5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid, 100459-00-5, 2,3-dihydroxy-2,3-dihydrobenzoic acid, 2,3-dihydro-2,3-dihydroxybenzoic acid, SCHEMBL638361, CHEBI:15941, DTXSID30274252, 2,4-Cyclohexadiene-1-carboxylicacid,1,6-dihydroxy-,(1R,6S)-rel, Q27098309 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 229.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | -0.3 |
| Molecular Formula | C7H8O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | INCSWYKICIYAHB-UHFFFAOYSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -0.297 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.208 |
| Compound Name | 5,6-Dihydroxycyclohexa-1,3-diene-1-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 156.042 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 156.042 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 156.14 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.5782494 |
| Inchi | InChI=1S/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11) |
| Smiles | C1=CC(C(C(=C1)C(=O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Membranaceus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients