(E)-1-[2-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one
Formula:C16H11NO4F2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-1-[2-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-[2-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one |
| MolecularFormula | C16H11NO4F2 |
| Smiles | [O-][N+](c1cccc(/C=C/C(c(cccc2)c2OC(F)F)=O)c1)=O |
| InChI | InChI=1S/C16H11F2NO4/c17-16(18)23-15-7-2-1-6-13(15)14(20)9-8-11-4-3-5-12(10-11)19(21)22/h1-10,16H |
| InChIK | RFQWENYKAIGMBE-UHFFFAOYSA-N |
| TotalMolweight | 319.262 |
| Molweight | 319.262 |
| MonoisotopicMass | 319.065615 |
| CLogP | 2.5516 |
| CLogS | -4.922 |
| H Acceptors | 5 |
| TotalSurfaceArea | 236.14 |
| Relative PSA | 0.22639 |
| PolarSurfaceArea | 72.12 |
| Druglikeness | -7.6935 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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