3-(3-Carboxy-6,7-dihydroxynaphthalen-1-yl)-2-oxo-2H-pyran-6-carboxylic acid
PubChem CID: 14215653
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| Compound Synonyms | 123364-09-0, 3-(3-Carboxy-6,7-dihydroxynaphthalen-1-yl)-2-oxo-2H-pyran-6-carboxylic acid, DTXSID20557501 |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 664.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-(3-carboxy-6,7-dihydroxynaphthalen-1-yl)-6-oxopyran-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C17H10O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IGGWJZYKGXVCQF-UHFFFAOYSA-N |
| Fcsp3 | 0.0 |
| Logs | -4.265 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.989 |
| Compound Name | 3-(3-Carboxy-6,7-dihydroxynaphthalen-1-yl)-2-oxo-2H-pyran-6-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 342.038 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.038 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 342.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6769058000000003 |
| Inchi | InChI=1S/C17H10O8/c18-12-5-7-3-8(15(20)21)4-11(10(7)6-13(12)19)9-1-2-14(16(22)23)25-17(9)24/h1-6,18-19H,(H,20,21)(H,22,23) |
| Smiles | C1=C(C(=O)OC(=C1)C(=O)O)C2=C3C=C(C(=CC3=CC(=C2)C(=O)O)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Betle (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Scapania Undulata (Plant) Rel Props:Source_db:cmaup_ingredients