Methyl 7-hydroxy-2-(4-methoxyphenyl)-4-oxochromene-5-carboxylate
PubChem CID: 72702311
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| Compound Synonyms | CHEMBL2431344 |
|---|---|
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 520.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | methyl 7-hydroxy-2-(4-methoxyphenyl)-4-oxochromene-5-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C18H14O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YPTKEBZXWPOZOJ-UHFFFAOYSA-N |
| Fcsp3 | 0.1111111111111111 |
| Logs | -4.279 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.705 |
| Compound Name | Methyl 7-hydroxy-2-(4-methoxyphenyl)-4-oxochromene-5-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 326.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 326.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2642181333333333 |
| Inchi | InChI=1S/C18H14O6/c1-22-12-5-3-10(4-6-12)15-9-14(20)17-13(18(21)23-2)7-11(19)8-16(17)24-15/h3-9,19H,1-2H3 |
| Smiles | COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)C(=O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rosa Rugosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all