1-[(2-chloro-4-fluorophenyl)methyl]-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]piperidin-1-ium-4-carboxamide
Formula:C20H20N4O3Cl2F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[(2-chloro-4-fluorophenyl)methyl]-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]piperidin-1-ium-4-carboxamide is a drug-like molecule.
| MolName | 1-[(2-chloro-4-fluorophenyl)methyl]-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]piperidin-1-ium-4-carboxamide |
| MolecularFormula | C20H20N4O3Cl2F |
| Smiles | [O-][N+](c(cc(/C=N\NC(C1CC[NH+](Cc(ccc(F)c2)c2Cl)CC1)=O)cc1)c1Cl)=O |
| InChI | InChI=1S/C20H19Cl2FN4O3/c21-17-4-1-13(9-19(17)27(29)30)11-24-25-20(28)14-5-7-26(8-6-14)12-15-2-3-16(23)10-18(15)22/h1-4,9-11,14H,5-8,12H2,(H,25,28)/p+1 |
| InChIK | ZEZOUSYLFSJJOC-UHFFFAOYSA-O |
| TotalMolweight | 454.308 |
| Molweight | 454.308 |
| MonoisotopicMass | 453.089648 |
| CLogP | 3.0617 |
| CLogS | -6.059 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 339.99 |
| Relative PSA | 0.24712 |
| PolarSurfaceArea | 91.72 |
| Druglikeness | -1.1617 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.63333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 1-[(2-chloro-4-fluorophenyl)methyl]-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]piperidin-1-ium-4-carboxamide | 2 - 1-[(2-chloro-4-fluorophenyl)methyl]-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]piperidin-1-ium-4-carboxamide
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