1-(azepan-1-yl)-2-[3-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethanone
Formula:C14H20N3O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-(azepan-1-yl)-2-[3-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethanone is a drug-like molecule.
| MolName | 1-(azepan-1-yl)-2-[3-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethanone |
| MolecularFormula | C14H20N3O2 |
| Smiles | O/N=C\c1ccc[n+](CC(N2CCCCCC2)=O)c1 |
| InChI | InChI=1S/C14H19N3O2/c18-14(17-8-3-1-2-4-9-17)12-16-7-5-6-13(11-16)10-15-19/h5-7,10-11H,1-4,8-9,12H2/p+1 |
| InChIK | PGXVEWUICUVVSU-UHFFFAOYSA-O |
| TotalMolweight | 262.332 |
| Molweight | 262.332 |
| MonoisotopicMass | 262.155552 |
| CLogP | -2.0353 |
| CLogS | -1.519 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 212.54 |
| Relative PSA | 0.20683 |
| PolarSurfaceArea | 56.78 |
| Druglikeness | -0.8613 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.63158 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 8 |
| Symmetricatoms | 3 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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