Hemerocallone
PubChem CID: 5318001
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| Compound Synonyms | Hemerocallone, 5,2',5'-Trimethoxy-6,7-methylenedioxyisoflavone, LMPK12050364, 82869-19-0 |
|---|---|
| Topological Polar Surface Area | 72.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 562.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-(2,5-dimethoxyphenyl)-9-methoxy-[1,3]dioxolo[4,5-g]chromen-8-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C19H16O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PNFTWBIQHXIJCX-UHFFFAOYSA-N |
| Fcsp3 | 0.2105263157894736 |
| Logs | -4.664 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.967 |
| Compound Name | Hemerocallone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 356.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 356.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5762306153846164 |
| Inchi | InChI=1S/C19H16O7/c1-21-10-4-5-13(22-2)11(6-10)12-8-24-14-7-15-18(26-9-25-15)19(23-3)16(14)17(12)20/h4-8H,9H2,1-3H3 |
| Smiles | COC1=CC(=C(C=C1)OC)C2=COC3=CC4=C(C(=C3C2=O)OC)OCO4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hemerocallis Minor (Plant) Rel Props:Source_db:cmaup_ingredients