(E)-N-(2-bromo-4-nitrophenyl)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enamide
Formula:C20H11N3O4BrCl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-N-(2-bromo-4-nitrophenyl)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enamide is a drug-like molecule.
| MolName | (E)-N-(2-bromo-4-nitrophenyl)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enamide |
| MolecularFormula | C20H11N3O4BrCl |
| Smiles | N#C/C(/C(Nc(ccc([N+]([O-])=O)c1)c1Br)=O)=C\c1ccc(-c(cc2)ccc2Cl)o1 |
| InChI | InChI=1S/C20H11BrClN3O4/c21-17-10-15(25(27)28)5-7-18(17)24-20(26)13(11-23)9-16-6-8-19(29-16)12-1-3-14(22)4-2-12/h1-10H,(H,24,26) |
| InChIK | BQEMTXXYBSOWCB-UHFFFAOYSA-N |
| TotalMolweight | 472.681 |
| Molweight | 472.681 |
| MonoisotopicMass | 470.962145 |
| CLogP | 4.3368 |
| CLogS | -7.26 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 315.82 |
| Relative PSA | 0.26151 |
| PolarSurfaceArea | 111.85 |
| Druglikeness | -7.5278 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-N-(2-bromo-4-nitrophenyl)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enamide | 2 - (E)-N-(2-bromo-4-nitrophenyl)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enamide
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