(E)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
Formula:C20H10N3O4Cl3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide |
| MolecularFormula | C20H10N3O4Cl3 |
| Smiles | N#C/C(/C(Nc(ccc(Cl)c1)c1[N+]([O-])=O)=O)=C\c1ccc(-c2cccc(Cl)c2Cl)o1 |
| InChI | InChI=1S/C20H10Cl3N3O4/c21-12-4-6-16(17(9-12)26(28)29)25-20(27)11(10-24)8-13-5-7-18(30-13)14-2-1-3-15(22)19(14)23/h1-9H,(H,25,27) |
| InChIK | YWLUXMDNVZDBTB-UHFFFAOYSA-N |
| TotalMolweight | 462.675 |
| Molweight | 462.675 |
| MonoisotopicMass | 460.973688 |
| CLogP | 4.8236 |
| CLogS | -7.898 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 328.03 |
| Relative PSA | 0.25178 |
| PolarSurfaceArea | 111.85 |
| Druglikeness | -5.7378 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.53333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide | 2 - (E)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
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