(E)-3-(4-bromophenyl)-2-cyano-N-[4-nitro-2-(trifluoromethyl)phenyl]prop-2-enamide
Formula:C17H9N3O3BrF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(4-bromophenyl)-2-cyano-N-[4-nitro-2-(trifluoromethyl)phenyl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(4-bromophenyl)-2-cyano-N-[4-nitro-2-(trifluoromethyl)phenyl]prop-2-enamide |
| MolecularFormula | C17H9N3O3BrF3 |
| Smiles | N#C/C(/C(Nc(cc1)c(C(F)(F)F)cc1[N+]([O-])=O)=O)=C\c(cc1)ccc1Br |
| InChI | InChI=1S/C17H9BrF3N3O3/c18-12-3-1-10(2-4-12)7-11(9-22)16(25)23-15-6-5-13(24(26)27)8-14(15)17(19,20)21/h1-8H,(H,23,25) |
| InChIK | WMEFTMAELRMUDX-UHFFFAOYSA-N |
| TotalMolweight | 440.174 |
| Molweight | 440.174 |
| MonoisotopicMass | 438.977937 |
| CLogP | 3.6402 |
| CLogS | -5.842 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 280.41 |
| Relative PSA | 0.24421 |
| PolarSurfaceArea | 98.71 |
| Druglikeness | -15.831 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.55556 |
| 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 | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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