(Z)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-(4-methoxy-1-benzofuran-5-yl)prop-2-en-1-one
PubChem CID: 10947732
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| Compound Synonyms | CHEMBL573847, BDBM50548262 |
|---|---|
| Topological Polar Surface Area | 78.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 532.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (Z)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-(4-methoxy-1-benzofuran-5-yl)prop-2-en-1-one |
| Prediction Hob | 1.0 |
| Target Id | NPT1604, NPT1603 |
| Xlogp | 3.9 |
| Molecular Formula | C19H14O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UGTDFAIKXQRVER-ZROIWOOFSA-N |
| Fcsp3 | 0.1052631578947368 |
| Logs | -4.767 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.176 |
| Compound Name | (Z)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-(4-methoxy-1-benzofuran-5-yl)prop-2-en-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 338.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 338.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.5556529999999995 |
| Inchi | InChI=1S/C19H14O6/c1-22-19-12(3-5-16-13(19)6-7-23-16)15(21)9-14(20)11-2-4-17-18(8-11)25-10-24-17/h2-9,20H,10H2,1H3/b14-9- |
| Smiles | COC1=C(C=CC2=C1C=CO2)C(=O)/C=C(/C3=CC4=C(C=C3)OCO4)\O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Derris Indica (Plant) Rel Props:Source_db:cmaup_ingredients