1-benzyl-N-[(Z)-(3-nitrophenyl)methylideneamino]pyridin-1-ium-4-carboxamide
Formula:C20H17N4O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-benzyl-N-[(Z)-(3-nitrophenyl)methylideneamino]pyridin-1-ium-4-carboxamide is a drug-like molecule.
| MolName | 1-benzyl-N-[(Z)-(3-nitrophenyl)methylideneamino]pyridin-1-ium-4-carboxamide |
| MolecularFormula | C20H17N4O3 |
| Smiles | [O-][N+](c1cc(/C=N\NC(c2cc[n+](Cc3ccccc3)cc2)=O)ccc1)=O |
| InChI | InChI=1S/C20H16N4O3/c25-20(22-21-14-17-7-4-8-19(13-17)24(26)27)18-9-11-23(12-10-18)15-16-5-2-1-3-6-16/h1-14H,15H2/p+1 |
| InChIK | LFXZJGWZHDDMJV-UHFFFAOYSA-O |
| TotalMolweight | 361.38 |
| Molweight | 361.38 |
| MonoisotopicMass | 361.130066 |
| CLogP | -1.287 |
| CLogS | -3.839 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 281.48 |
| Relative PSA | 0.24581 |
| PolarSurfaceArea | 91.16 |
| Druglikeness | -0.75305 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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