3-(3,4-Dimethoxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
PubChem CID: 13482741
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| Compound Synonyms | CHEMBL2051952 |
|---|---|
| Topological Polar Surface Area | 54.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 412.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(3,4-dimethoxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C18H18O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LVMVNKBNAUPSGR-UHFFFAOYSA-N |
| Fcsp3 | 0.2777777777777778 |
| Logs | -5.003 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.952 |
| Compound Name | 3-(3,4-Dimethoxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 314.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 314.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7946763565217396 |
| Inchi | InChI=1S/C18H18O5/c1-20-12-5-6-13-16(9-12)23-10-14(18(13)19)11-4-7-15(21-2)17(8-11)22-3/h4-9,14H,10H2,1-3H3 |
| Smiles | COC1=CC2=C(C=C1)C(=O)C(CO2)C3=CC(=C(C=C3)OC)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Myroxylon Peruiferum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all