3-Hydroxy-1-methoxy-9,10-dioxoanthracene-2-carboxylic acid
PubChem CID: 101939212
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| Topological Polar Surface Area | 101.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 501.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-hydroxy-1-methoxy-9,10-dioxoanthracene-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C16H10O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HOWXBCDFXNIUJX-UHFFFAOYSA-N |
| Fcsp3 | 0.0625 |
| Logs | -3.55 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.546 |
| Compound Name | 3-Hydroxy-1-methoxy-9,10-dioxoanthracene-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 298.048 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.048 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 298.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.567336763636364 |
| Inchi | InChI=1S/C16H10O6/c1-22-15-11-9(6-10(17)12(15)16(20)21)13(18)7-4-2-3-5-8(7)14(11)19/h2-6,17H,1H3,(H,20,21) |
| Smiles | COC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=CC=CC=C3C2=O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhynchotechum Vestitum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rubia Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients