5-Methoxycoumarin
PubChem CID: 10899191
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| Compound Synonyms | 5-METHOXYCOUMARIN, 51559-36-5, 5-methoxy-2H-chromen-2-one, 5-methoxychromen-2-one, Coumarin, 5-methoxy-, YUV63OTC0P, UNII-YUV63OTC0P, 2H-1-Benzopyran-2-one, 5-methoxy-, CHEMBL502746, 5-Methoxycumarin, SCHEMBL1859616, DTXSID30447601, XYFXTIBDEAZMAH-UHFFFAOYSA-N, BDBM50613944, AKOS006284772, WS-01191, DB-296251, D86442, Q27294723 |
|---|---|
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 234.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-methoxychromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C10H8O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XYFXTIBDEAZMAH-UHFFFAOYSA-N |
| Fcsp3 | 0.1 |
| Logs | -2.342 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.683 |
| Compound Name | 5-Methoxycoumarin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 176.047 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 176.047 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 176.17 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5551909692307688 |
| Inchi | InChI=1S/C10H8O3/c1-12-8-3-2-4-9-7(8)5-6-10(11)13-9/h2-6H,1H3 |
| Smiles | COC1=CC=CC2=C1C=CC(=O)O2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Decursiva (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Peucedanum Praeruptorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all