3-(4,6-Dihydroxy-3-oxocyclohexa-1,4-dien-1-yl)acrylic acid
PubChem CID: 25203288
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| Compound Synonyms | 3-(4,6-dihydroxy-3-oxocyclohexa-1,4-dien-1-yl)acrylic acid, 3-(4,6-dihydroxy-3-oxocyclohexa-1,4-dien-1-yl)prop-2-enoic acid, CHEBI:133314, 3-(2-propenoic acid)-4,6-hydroxycyclohexa-2,5-dienone |
|---|---|
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 361.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(4,6-dihydroxy-3-oxocyclohexa-1,4-dien-1-yl)prop-2-enoic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -0.7 |
| Is Pains | False |
| Molecular Formula | C9H8O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZDUUJTSRZWILGW-UHFFFAOYSA-N |
| Fcsp3 | 0.1111111111111111 |
| Rotatable Bond Count | 2.0 |
| Compound Name | 3-(4,6-Dihydroxy-3-oxocyclohexa-1,4-dien-1-yl)acrylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 196.037 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 196.037 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 196.16 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.5146795999999998 |
| Inchi | InChI=1S/C9H8O5/c10-6-4-8(12)7(11)3-5(6)1-2-9(13)14/h1-4,6,10,12H,(H,13,14) |
| Smiles | C1=C(C(=O)C=C(C1O)C=CC(=O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:cmaup_ingredients