(E)-3-(1,3-benzodioxol-5-yl)-1-(2,4-dichlorophenyl)prop-2-en-1-one
Formula:C16H10O3Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-3-(1,3-benzodioxol-5-yl)-1-(2,4-dichlorophenyl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-3-(1,3-benzodioxol-5-yl)-1-(2,4-dichlorophenyl)prop-2-en-1-one |
| MolecularFormula | C16H10O3Cl2 |
| Smiles | O=C(/C=C/c(cc1)cc2c1OCO2)c(ccc(Cl)c1)c1Cl |
| InChI | InChI=1S/C16H10Cl2O3/c17-11-3-4-12(13(18)8-11)14(19)5-1-10-2-6-15-16(7-10)21-9-20-15/h1-8H,9H2 |
| InChIK | ONEJYZINQASUIA-UHFFFAOYSA-N |
| TotalMolweight | 321.158 |
| Molweight | 321.158 |
| MonoisotopicMass | 320.000699 |
| CLogP | 4.6272 |
| CLogS | -6.023 |
| H Acceptors | 3 |
| TotalSurfaceArea | 228.37 |
| Relative PSA | 0.14468 |
| PolarSurfaceArea | 35.53 |
| Druglikeness | 0.15353 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.61905 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| StereoCon |
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