N-[(Z)-(3-nitrophenyl)methylideneamino]-1-phenacylpyridin-1-ium-3-carboxamide
Formula:C21H17N4O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(3-nitrophenyl)methylideneamino]-1-phenacylpyridin-1-ium-3-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-(3-nitrophenyl)methylideneamino]-1-phenacylpyridin-1-ium-3-carboxamide |
| MolecularFormula | C21H17N4O4 |
| Smiles | [O-][N+](c1cc(/C=N\NC(c2c[n+](CC(c3ccccc3)=O)ccc2)=O)ccc1)=O |
| InChI | InChI=1S/C21H16N4O4/c26-20(17-7-2-1-3-8-17)15-24-11-5-9-18(14-24)21(27)23-22-13-16-6-4-10-19(12-16)25(28)29/h1-14H,15H2/p+1 |
| InChIK | LJUQRVWDEHQHIQ-UHFFFAOYSA-O |
| TotalMolweight | 389.39 |
| Molweight | 389.39 |
| MonoisotopicMass | 389.124981 |
| CLogP | -1.8349 |
| CLogS | -4.37 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 299.23 |
| Relative PSA | 0.27481 |
| PolarSurfaceArea | 108.23 |
| Druglikeness | -0.4695 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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