Chelidonate
PubChem CID: 4678324
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| Compound Synonyms | chelidonate, DTXSID50975456, 4-oxo-4H-pyran-2,6-dicarboxylate |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 305.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-oxopyran-2,6-dicarboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C7H2O6-2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PBAYDYUZOSNJGU-UHFFFAOYSA-L |
| Fcsp3 | 0.0 |
| Logs | -1.122 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.254 |
| Compound Name | Chelidonate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 181.985 |
| Formal Charge | -2.0 |
| Monoisotopic Mass | 181.985 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 182.09 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.6996778615384612 |
| Inchi | InChI=1S/C7H4O6/c8-3-1-4(6(9)10)13-5(2-3)7(11)12/h1-2H,(H,9,10)(H,11,12)/p-2 |
| Smiles | C1=C(OC(=CC1=O)C(=O)[O-])C(=O)[O-] |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chelidonium Majus (Plant) Rel Props:Source_db:cmaup_ingredients