(3S)-7-hydroxy-3-(2,4,5-trimethoxyphenyl)-2,3-dihydrochromen-4-one
PubChem CID: 71713959
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL2397753 |
|---|---|
| Topological Polar Surface Area | 74.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 441.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | (3S)-7-hydroxy-3-(2,4,5-trimethoxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C18H18O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NBWNNMPJMTYRRO-CYBMUJFWSA-N |
| Fcsp3 | 0.2777777777777778 |
| Logs | -4.169 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.678 |
| Compound Name | (3S)-7-hydroxy-3-(2,4,5-trimethoxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 330.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 330.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6509832000000007 |
| Inchi | InChI=1S/C18H18O6/c1-21-14-8-17(23-3)16(22-2)7-12(14)13-9-24-15-6-10(19)4-5-11(15)18(13)20/h4-8,13,19H,9H2,1-3H3/t13-/m1/s1 |
| Smiles | COC1=CC(=C(C=C1[C@H]2COC3=C(C2=O)C=CC(=C3)O)OC)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
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