(E)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
Formula:C20H11N3O4Cl2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide is a drug-like molecule.
| MolName | (E)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide |
| MolecularFormula | C20H11N3O4Cl2 |
| Smiles | N#C/C(/C(Nc1cc(Cl)ccc1)=O)=C\c1ccc(-c(ccc(Cl)c2)c2[N+]([O-])=O)o1 |
| InChI | InChI=1S/C20H11Cl2N3O4/c21-13-2-1-3-15(9-13)24-20(26)12(11-23)8-16-5-7-19(29-16)17-6-4-14(22)10-18(17)25(27)28/h1-10H,(H,24,26) |
| InChIK | XPYPUPSAIJLKCF-UHFFFAOYSA-N |
| TotalMolweight | 428.23 |
| Molweight | 428.23 |
| MonoisotopicMass | 427.012661 |
| CLogP | 4.2176 |
| CLogS | -7.162 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 312.61 |
| Relative PSA | 0.26419 |
| PolarSurfaceArea | 111.85 |
| Druglikeness | -5.7378 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.55172 |
| 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 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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