(E)-N-(2-bromo-4-nitrophenyl)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enamide
Formula:C20H11N3O4Br2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-N-(2-bromo-4-nitrophenyl)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enamide is not a drug-like molecule.
| MolName | (E)-N-(2-bromo-4-nitrophenyl)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enamide |
| MolecularFormula | C20H11N3O4Br2 |
| Smiles | N#C/C(/C(Nc(ccc([N+]([O-])=O)c1)c1Br)=O)=C\c1ccc(-c(cc2)ccc2Br)o1 |
| InChI | InChI=1S/C20H11Br2N3O4/c21-14-3-1-12(2-4-14)19-8-6-16(29-19)9-13(11-23)20(26)24-18-7-5-15(25(27)28)10-17(18)22/h1-10H,(H,24,26) |
| InChIK | ZCZVZZJZVKJVHK-UHFFFAOYSA-N |
| TotalMolweight | 517.132 |
| Molweight | 517.132 |
| MonoisotopicMass | 514.911629 |
| CLogP | 4.456 |
| CLogS | -7.358 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 319.03 |
| Relative PSA | 0.25888 |
| PolarSurfaceArea | 111.85 |
| Druglikeness | -7.5932 |
| 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-bromophenyl)furan-2-yl]-2-cyanoprop-2-enamide | 2 - (E)-N-(2-bromo-4-nitrophenyl)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enamide
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