(E)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(4-nitrophenyl)prop-2-enamide
Formula:C16H9N4O5Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(4-nitrophenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(4-nitrophenyl)prop-2-enamide |
| MolecularFormula | C16H9N4O5Cl |
| Smiles | N#C/C(/C(Nc(cc(cc1)[N+]([O-])=O)c1Cl)=O)=C\c(cc1)ccc1[N+]([O-])=O |
| InChI | InChI=1S/C16H9ClN4O5/c17-14-6-5-13(21(25)26)8-15(14)19-16(22)11(9-18)7-10-1-3-12(4-2-10)20(23)24/h1-8H,(H,19,22) |
| InChIK | BJMXYYQRVBPSFU-UHFFFAOYSA-N |
| TotalMolweight | 372.723 |
| Molweight | 372.723 |
| MonoisotopicMass | 372.026148 |
| CLogP | 1.7511 |
| CLogS | -5.426 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 271.41 |
| Relative PSA | 0.36439 |
| PolarSurfaceArea | 144.53 |
| Druglikeness | -6.7833 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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