2-Ethyl-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one
PubChem CID: 10966034
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| Compound Synonyms | 606124-23-6, 2-Ethyl-5-hydroxy-7-methoxy-4H-chromen-4-one, DTXSID70450114, 2-Ethyl-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one, 4h-1-benzopyran-4-one,2-ethyl-5-hydroxy-7-methoxy-, CHEMBL446501, DTXCID90400934, DB-283593, 4H-1-Benzopyran-4-one, 2-ethyl-5-hydroxy-7-methoxy- |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 310.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-ethyl-5-hydroxy-7-methoxychromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C12H12O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OCZDBBLBUHBUAH-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -2.748 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.502 |
| Compound Name | 2-Ethyl-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 220.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 220.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6257887999999996 |
| Inchi | InChI=1S/C12H12O4/c1-3-7-4-9(13)12-10(14)5-8(15-2)6-11(12)16-7/h4-6,14H,3H2,1-2H3 |
| Smiles | CCC1=CC(=O)C2=C(C=C(C=C2O1)OC)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Baeckea Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all