1-benzyl-N-[(Z)-(4-nitrophenyl)methylideneamino]-1,2,3,6-tetrahydropyridin-1-ium-4-carboxamide
Formula:C20H21N4O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-benzyl-N-[(Z)-(4-nitrophenyl)methylideneamino]-1,2,3,6-tetrahydropyridin-1-ium-4-carboxamide is a drug-like molecule.
| MolName | 1-benzyl-N-[(Z)-(4-nitrophenyl)methylideneamino]-1,2,3,6-tetrahydropyridin-1-ium-4-carboxamide |
| MolecularFormula | C20H21N4O3 |
| Smiles | [O-][N+](c1ccc(/C=N\NC(C2=CC[NH+](Cc3ccccc3)CC2)=O)cc1)=O |
| InChI | InChI=1S/C20H20N4O3/c25-20(22-21-14-16-6-8-19(9-7-16)24(26)27)18-10-12-23(13-11-18)15-17-4-2-1-3-5-17/h1-10,14H,11-13,15H2,(H,22,25)/p+1 |
| InChIK | XNLZDRUOADJUAL-UHFFFAOYSA-O |
| TotalMolweight | 365.412 |
| Molweight | 365.412 |
| MonoisotopicMass | 365.161366 |
| CLogP | 1.6444 |
| CLogS | -4.009 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 301.25 |
| Relative PSA | 0.2789 |
| PolarSurfaceArea | 91.72 |
| Druglikeness | 0.50561 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.7037 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - 1-benzyl-N-[(Z)-(4-nitrophenyl)methylideneamino]-1,2,3,6-tetrahydropyridin-1-ium-4-carboxamide | 2 - 1-benzyl-N-[(Z)-(4-nitrophenyl)methylideneamino]-1,2,3,6-tetrahydropyridin-1-ium-4-carboxamide
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