(E)-2-cyano-N-[4-nitro-2-(trifluoromethyl)phenyl]-3-(3-phenoxyphenyl)prop-2-enamide
Formula:C23H14N3O4F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-N-[4-nitro-2-(trifluoromethyl)phenyl]-3-(3-phenoxyphenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-N-[4-nitro-2-(trifluoromethyl)phenyl]-3-(3-phenoxyphenyl)prop-2-enamide |
| MolecularFormula | C23H14N3O4F3 |
| Smiles | N#C/C(/C(Nc(cc1)c(C(F)(F)F)cc1[N+]([O-])=O)=O)=C\c1cc(Oc2ccccc2)ccc1 |
| InChI | InChI=1S/C23H14F3N3O4/c24-23(25,26)20-13-17(29(31)32)9-10-21(20)28-22(30)16(14-27)11-15-5-4-8-19(12-15)33-18-6-2-1-3-7-18/h1-13H,(H,28,30) |
| InChIK | QOLUPOLFMGARKZ-UHFFFAOYSA-N |
| TotalMolweight | 453.375 |
| Molweight | 453.375 |
| MonoisotopicMass | 453.093641 |
| CLogP | 4.3106 |
| CLogS | -7.305 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 331.54 |
| Relative PSA | 0.23671 |
| PolarSurfaceArea | 107.94 |
| Druglikeness | -14.05 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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