(E)-3-(4-chloro-3-nitrophenyl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one
Formula:C16H10NO4ClF2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(4-chloro-3-nitrophenyl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-3-(4-chloro-3-nitrophenyl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one |
| MolecularFormula | C16H10NO4ClF2 |
| Smiles | [O-][N+](c(cc(/C=C/C(c(cc1)ccc1OC(F)F)=O)cc1)c1Cl)=O |
| InChI | InChI=1S/C16H10ClF2NO4/c17-13-7-1-10(9-14(13)20(22)23)2-8-15(21)11-3-5-12(6-4-11)24-16(18)19/h1-9,16H |
| InChIK | KPXYKSKSINYSCO-UHFFFAOYSA-N |
| TotalMolweight | 353.707 |
| Molweight | 353.707 |
| MonoisotopicMass | 353.026642 |
| CLogP | 3.1576 |
| CLogS | -5.658 |
| H Acceptors | 5 |
| TotalSurfaceArea | 251.56 |
| Relative PSA | 0.21251 |
| PolarSurfaceArea | 72.12 |
| Druglikeness | -7.5964 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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