Caffeoquinone
PubChem CID: 10176360
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| Compound Synonyms | Caffeoquinone, Caffeic acid quinone, 15416-77-0, 2-Propenoic acid, 3-(3,4-dioxo-1,5-cyclohexadien-1-yl)-, 3-(2-propenoic acid)-o-benzoquinone, caffeic acid o-quinone, 2-Propenoic acid,3-(3,4-dioxo-1,5-cyclohexadien-1-yl)-, CHEBI:133316, 3-(3,4-dioxocyclohexa-1,5-dien-1-yl)acrylic acid, Q27149812, (2E)-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)prop-2-enoic acid, (E)-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)prop-2-enoic acid |
|---|---|
| Topological Polar Surface Area | 71.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 358.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)prop-2-enoic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -0.1 |
| Is Pains | True |
| Molecular Formula | C9H6O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QPYQKHOKNCVKGE-DUXPYHPUSA-N |
| Fcsp3 | 0.0 |
| Rotatable Bond Count | 2.0 |
| Compound Name | Caffeoquinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 178.027 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 178.027 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 178.14 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.7242865999999998 |
| Inchi | InChI=1S/C9H6O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+ |
| Smiles | C1=CC(=O)C(=O)C=C1/C=C/C(=O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:cmaup_ingredients