(E)-N-(2-bromo-4-nitrophenyl)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide
Formula:C16H8N3O3BrCl2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(E)-N-(2-bromo-4-nitrophenyl)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-N-(2-bromo-4-nitrophenyl)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide |
| MolecularFormula | C16H8N3O3BrCl2 |
| Smiles | N#C/C(/C(Nc(ccc([N+]([O-])=O)c1)c1Br)=O)=C\c(ccc(Cl)c1)c1Cl |
| InChI | InChI=1S/C16H8BrCl2N3O3/c17-13-7-12(22(24)25)3-4-15(13)21-16(23)10(8-20)5-9-1-2-11(18)6-14(9)19/h1-7H,(H,21,23) |
| InChIK | DHSXVRXWHFLZSL-UHFFFAOYSA-N |
| TotalMolweight | 441.068 |
| Molweight | 441.068 |
| MonoisotopicMass | 438.912607 |
| CLogP | 4.0039 |
| CLogS | -6.536 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 281.79 |
| Relative PSA | 0.24302 |
| PolarSurfaceArea | 98.71 |
| Druglikeness | -8.5733 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-N-(2-bromo-4-nitrophenyl)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide | 2 - (E)-N-(2-bromo-4-nitrophenyl)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide
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