(E)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-thiophen-2-ylprop-2-enamide
Formula:C14H8N3O3ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-thiophen-2-ylprop-2-enamide is a drug-like molecule.
| MolName | (E)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-thiophen-2-ylprop-2-enamide |
| MolecularFormula | C14H8N3O3ClS |
| Smiles | N#C/C(/C(Nc(ccc(Cl)c1)c1[N+]([O-])=O)=O)=C\c1cccs1 |
| InChI | InChI=1S/C14H8ClN3O3S/c15-10-3-4-12(13(7-10)18(20)21)17-14(19)9(8-16)6-11-2-1-5-22-11/h1-7H,(H,17,19) |
| InChIK | LUAYKGGYKFPNQZ-UHFFFAOYSA-N |
| TotalMolweight | 333.755 |
| Molweight | 333.755 |
| MonoisotopicMass | 332.997489 |
| CLogP | 2.5393 |
| CLogS | -4.976 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 243.68 |
| Relative PSA | 0.36458 |
| PolarSurfaceArea | 126.95 |
| Druglikeness | -5.1732 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 1 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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