3,4-Dihydroxy-5-oxocyclohexene-1-carboxylic acid
PubChem CID: 4635868
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| Compound Synonyms | Dehydroshikimic acid, 3,4-dihydroxy-5-oxocyclohexene-1-carboxylic acid, CHEBI:167871 |
|---|---|
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 255.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,4-dihydroxy-5-oxocyclohexene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | -1.7 |
| Molecular Formula | C7H8O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XNEFHYFPRJBTJF-UHFFFAOYSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -0.398 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.343 |
| Compound Name | 3,4-Dihydroxy-5-oxocyclohexene-1-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 172.037 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 172.037 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 172.13 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.19825679999999996 |
| Inchi | InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4,6,8,10H,2H2,(H,11,12) |
| Smiles | C1C(=CC(C(C1=O)O)O)C(=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Terminalia Chebula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all