(E)-N-(2-chloro-4-nitrophenyl)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]prop-2-enamide
Formula:C20H10N3O4Cl3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-N-(2-chloro-4-nitrophenyl)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-N-(2-chloro-4-nitrophenyl)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]prop-2-enamide |
| MolecularFormula | C20H10N3O4Cl3 |
| Smiles | N#C/C(/C(Nc(ccc([N+]([O-])=O)c1)c1Cl)=O)=C\c1ccc(-c(cc2)cc(Cl)c2Cl)o1 |
| InChI | InChI=1S/C20H10Cl3N3O4/c21-15-4-1-11(8-16(15)22)19-6-3-14(30-19)7-12(10-24)20(27)25-18-5-2-13(26(28)29)9-17(18)23/h1-9H,(H,25,27) |
| InChIK | HNPGYYPQEYMDOW-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 | low |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.6 |
| 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 |
Click to Load Molecule:
1 - (E)-N-(2-chloro-4-nitrophenyl)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]prop-2-enamide | 2 - (E)-N-(2-chloro-4-nitrophenyl)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]prop-2-enamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off