7-(4-Carboxybuta-1,3-dienyl)-2,5,8-trihydroxy-9,10-dioxophenanthrene-3-carboxylic acid
PubChem CID: 162914555
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| Topological Polar Surface Area | 169.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 770.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-(4-carboxybuta-1,3-dienyl)-2,5,8-trihydroxy-9,10-dioxophenanthrene-3-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C20H12O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FBOUTZRGPQLFJG-UHFFFAOYSA-N |
| Fcsp3 | 0.0 |
| Logs | -3.535 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.977 |
| Compound Name | 7-(4-Carboxybuta-1,3-dienyl)-2,5,8-trihydroxy-9,10-dioxophenanthrene-3-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 396.048 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.048 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 396.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.084410296551724 |
| Inchi | InChI=1S/C20H12O9/c21-12-7-10-9(6-11(12)20(28)29)15-13(22)5-8(3-1-2-4-14(23)24)17(25)16(15)19(27)18(10)26/h1-7,21-22,25H,(H,23,24)(H,28,29) |
| Smiles | C1=C(C(=C2C(=C1O)C3=CC(=C(C=C3C(=O)C2=O)O)C(=O)O)O)C=CC=CC(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vigna Angularis (Plant) Rel Props:Source_db:cmaup_ingredients