1-benzyl-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]pyridin-1-ium-3-carboxamide
Formula:C20H16N3OCl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-benzyl-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]pyridin-1-ium-3-carboxamide is a drug-like molecule.
| MolName | 1-benzyl-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]pyridin-1-ium-3-carboxamide |
| MolecularFormula | C20H16N3OCl2 |
| Smiles | O=C(c1c[n+](Cc2ccccc2)ccc1)N/N=C\c(ccc(Cl)c1)c1Cl |
| InChI | InChI=1S/C20H15Cl2N3O/c21-18-9-8-16(19(22)11-18)12-23-24-20(26)17-7-4-10-25(14-17)13-15-5-2-1-3-6-15/h1-12,14H,13H2/p+1 |
| InChIK | HAGREZOCULPMCS-UHFFFAOYSA-O |
| TotalMolweight | 385.273 |
| Molweight | 385.273 |
| MonoisotopicMass | 384.067041 |
| CLogP | 0.8466 |
| CLogS | -4.851 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 288.65 |
| Relative PSA | 0.13431 |
| PolarSurfaceArea | 45.34 |
| Druglikeness | 4.0888 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.65385 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 1-benzyl-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]pyridin-1-ium-3-carboxamide | 2 - 1-benzyl-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]pyridin-1-ium-3-carboxamide
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