(E)-N-(4-chloro-2-nitrophenyl)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide
Formula:C20H10N4O6Cl2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-N-(4-chloro-2-nitrophenyl)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide is a drug-like molecule.
| MolName | (E)-N-(4-chloro-2-nitrophenyl)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide |
| MolecularFormula | C20H10N4O6Cl2 |
| Smiles | N#C/C(/C(Nc(ccc(Cl)c1)c1[N+]([O-])=O)=O)=C\c1ccc(-c(ccc(Cl)c2)c2[N+]([O-])=O)o1 |
| InChI | InChI=1S/C20H10Cl2N4O6/c21-12-1-4-15(17(8-12)25(28)29)19-6-3-14(32-19)7-11(10-23)20(27)24-16-5-2-13(22)9-18(16)26(30)31/h1-9H,(H,24,27) |
| InChIK | WHXOQSPGWNJGFT-UHFFFAOYSA-N |
| TotalMolweight | 473.227 |
| Molweight | 473.227 |
| MonoisotopicMass | 471.99774 |
| CLogP | 3.296 |
| CLogS | -7.622 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 336.28 |
| Relative PSA | 0.33606 |
| PolarSurfaceArea | 157.67 |
| Druglikeness | -5.7378 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.53125 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - (E)-N-(4-chloro-2-nitrophenyl)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide | 2 - (E)-N-(4-chloro-2-nitrophenyl)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide
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