(E)-3-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
Formula:C16H10NO3F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-3-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one |
| MolecularFormula | C16H10NO3F3 |
| Smiles | [O-][N+](c1ccc(/C=C/C(c2cccc(C(F)(F)F)c2)=O)cc1)=O |
| InChI | InChI=1S/C16H10F3NO3/c17-16(18,19)13-3-1-2-12(10-13)15(21)9-6-11-4-7-14(8-5-11)20(22)23/h1-10H |
| InChIK | ATSHMFNBWPTQLJ-UHFFFAOYSA-N |
| TotalMolweight | 321.253 |
| Molweight | 321.253 |
| MonoisotopicMass | 321.061278 |
| CLogP | 3.2305 |
| CLogS | -5.078 |
| H Acceptors | 4 |
| TotalSurfaceArea | 230.4 |
| Relative PSA | 0.18863 |
| PolarSurfaceArea | 62.89 |
| Druglikeness | -12.238 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.6087 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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