(E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-(3-nitrophenyl)prop-2-enamide
Formula:C17H9N3O3ClF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-(3-nitrophenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-(3-nitrophenyl)prop-2-enamide |
| MolecularFormula | C17H9N3O3ClF3 |
| Smiles | N#C/C(/C(Nc(cc(C(F)(F)F)cc1)c1Cl)=O)=C\c1cc([N+]([O-])=O)ccc1 |
| InChI | InChI=1S/C17H9ClF3N3O3/c18-14-5-4-12(17(19,20)21)8-15(14)23-16(25)11(9-22)6-10-2-1-3-13(7-10)24(26)27/h1-8H,(H,23,25) |
| InChIK | HPMLLNQUVMZWJI-UHFFFAOYSA-N |
| TotalMolweight | 395.723 |
| Molweight | 395.723 |
| MonoisotopicMass | 395.028453 |
| CLogP | 3.521 |
| CLogS | -5.744 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 277.2 |
| Relative PSA | 0.24704 |
| PolarSurfaceArea | 98.71 |
| Druglikeness | -13.973 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.51852 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-(3-nitrophenyl)prop-2-enamide | 2 - (E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-(3-nitrophenyl)prop-2-enamide
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