1,6,8-Trihydroxy-9,10-dioxoanthracene-2,3-dicarboxylic acid
PubChem CID: 101789905
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| Topological Polar Surface Area | 169.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 629.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,6,8-trihydroxy-9,10-dioxoanthracene-2,3-dicarboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C16H8O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QSMYTWSLEGVVIS-UHFFFAOYSA-N |
| Fcsp3 | 0.0 |
| Logs | -3.165 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.975 |
| Compound Name | 1,6,8-Trihydroxy-9,10-dioxoanthracene-2,3-dicarboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.017 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.017 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 344.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0857322 |
| Inchi | InChI=1S/C16H8O9/c17-4-1-5-9(8(18)2-4)13(20)10-6(12(5)19)3-7(15(22)23)11(14(10)21)16(24)25/h1-3,17-18,21H,(H,22,23)(H,24,25) |
| Smiles | C1=C(C=C(C2=C1C(=O)C3=CC(=C(C(=C3C2=O)O)C(=O)O)C(=O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Drynaria Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients