N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-1-phenacylpyridin-1-ium-4-carboxamide
Formula:C21H16N3O2Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-1-phenacylpyridin-1-ium-4-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-1-phenacylpyridin-1-ium-4-carboxamide |
| MolecularFormula | C21H16N3O2Cl2 |
| Smiles | O=C(C[n+](cc1)ccc1C(N/N=C\c(ccc(Cl)c1)c1Cl)=O)c1ccccc1 |
| InChI | InChI=1S/C21H15Cl2N3O2/c22-18-7-6-17(19(23)12-18)13-24-25-21(28)16-8-10-26(11-9-16)14-20(27)15-4-2-1-3-5-15/h1-13H,14H2/p+1 |
| InChIK | XILWUYGSNKEPQZ-UHFFFAOYSA-O |
| TotalMolweight | 413.283 |
| Molweight | 413.283 |
| MonoisotopicMass | 412.061956 |
| CLogP | 0.2987 |
| CLogS | -5.382 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 306.4 |
| Relative PSA | 0.16909 |
| PolarSurfaceArea | 62.41 |
| Druglikeness | 4.375 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.67857 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-1-phenacylpyridin-1-ium-4-carboxamide | 2 - N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-1-phenacylpyridin-1-ium-4-carboxamide
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