(E)-N-(2-bromo-4-nitrophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
Formula:C16H9N3O3BrCl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-N-(2-bromo-4-nitrophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide is a drug-like molecule.
| MolName | (E)-N-(2-bromo-4-nitrophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide |
| MolecularFormula | C16H9N3O3BrCl |
| Smiles | N#C/C(/C(Nc(ccc([N+]([O-])=O)c1)c1Br)=O)=C\c(cc1)ccc1Cl |
| InChI | InChI=1S/C16H9BrClN3O3/c17-14-8-13(21(23)24)5-6-15(14)20-16(22)11(9-19)7-10-1-3-12(18)4-2-10/h1-8H,(H,20,22) |
| InChIK | ASGAPBIAMBOJPZ-UHFFFAOYSA-N |
| TotalMolweight | 406.622 |
| Molweight | 406.622 |
| MonoisotopicMass | 404.95158 |
| CLogP | 3.3979 |
| CLogS | -5.8 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 266.37 |
| Relative PSA | 0.25709 |
| PolarSurfaceArea | 98.71 |
| Druglikeness | -8.5733 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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