N-benzyl-3-[3-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propanamide
Formula:C16H18N3O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-benzyl-3-[3-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propanamide is a drug-like molecule.
| MolName | N-benzyl-3-[3-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]propanamide |
| MolecularFormula | C16H18N3O2 |
| Smiles | O/N=C\c1ccc[n+](CCC(NCc2ccccc2)=O)c1 |
| InChI | InChI=1S/C16H17N3O2/c20-16(17-11-14-5-2-1-3-6-14)8-10-19-9-4-7-15(13-19)12-18-21/h1-7,9,12-13H,8,10-11H2,(H-,17,20,21)/p+1 |
| InChIK | KQUFMWSEWNKVQM-UHFFFAOYSA-O |
| TotalMolweight | 284.338 |
| Molweight | 284.338 |
| MonoisotopicMass | 284.139902 |
| CLogP | -1.9043 |
| CLogS | -2.248 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 231.92 |
| Relative PSA | 0.22365 |
| PolarSurfaceArea | 65.57 |
| Druglikeness | 1.6605 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.71429 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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