(E)-1-(2,5-dichlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
Formula:C17H12O3Cl2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
(E)-1-(2,5-dichlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-(2,5-dichlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one |
| MolecularFormula | C17H12O3Cl2 |
| Smiles | O=C(/C=C/c(cc1)cc2c1OCCO2)c(cc(cc1)Cl)c1Cl |
| InChI | InChI=1S/C17H12Cl2O3/c18-12-3-4-14(19)13(10-12)15(20)5-1-11-2-6-16-17(9-11)22-8-7-21-16/h1-6,9-10H,7-8H2 |
| InChIK | UVTHAWCWSABBOE-UHFFFAOYSA-N |
| TotalMolweight | 335.185 |
| Molweight | 335.185 |
| MonoisotopicMass | 334.016349 |
| CLogP | 4.4946 |
| CLogS | -5.494 |
| H Acceptors | 3 |
| TotalSurfaceArea | 242.13 |
| Relative PSA | 0.13646 |
| PolarSurfaceArea | 35.53 |
| Druglikeness | -6.9139 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| StereoCon |
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1 - (E)-1-(2,5-dichlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one | 2 - (E)-1-(2,5-dichlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
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