(E)-1-(3,5-dichloro-2-hydroxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
Formula:C17H12O4Cl2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
(E)-1-(3,5-dichloro-2-hydroxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-(3,5-dichloro-2-hydroxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one |
| MolecularFormula | C17H12O4Cl2 |
| Smiles | Oc(c(C(/C=C/c(cc1)cc2c1OCCO2)=O)cc(Cl)c1)c1Cl |
| InChI | InChI=1S/C17H12Cl2O4/c18-11-8-12(17(21)13(19)9-11)14(20)3-1-10-2-4-15-16(7-10)23-6-5-22-15/h1-4,7-9,21H,5-6H2 |
| InChIK | GLNBFKYBWUXCLZ-UHFFFAOYSA-N |
| TotalMolweight | 351.184 |
| Molweight | 351.184 |
| MonoisotopicMass | 350.011264 |
| CLogP | 4.1489 |
| CLogS | -5.198 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 248.48 |
| Relative PSA | 0.18569 |
| PolarSurfaceArea | 55.76 |
| Druglikeness | -6.8665 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| StereoCon |
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1 - (E)-1-(3,5-dichloro-2-hydroxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one | 2 - (E)-1-(3,5-dichloro-2-hydroxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
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