2-[3-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-piperidin-1-ylethanone
Formula:C13H18N3O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[3-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-piperidin-1-ylethanone is a drug-like molecule.
| MolName | 2-[3-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-piperidin-1-ylethanone |
| MolecularFormula | C13H18N3O2 |
| Smiles | O/N=C\c1ccc[n+](CC(N2CCCCC2)=O)c1 |
| InChI | InChI=1S/C13H17N3O2/c17-13(16-7-2-1-3-8-16)11-15-6-4-5-12(10-15)9-14-18/h4-6,9-10H,1-3,7-8,11H2/p+1 |
| InChIK | NBDNPUSXZLHBSN-UHFFFAOYSA-O |
| TotalMolweight | 248.305 |
| Molweight | 248.305 |
| MonoisotopicMass | 248.139902 |
| CLogP | -2.3773 |
| CLogS | -1.249 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 198.78 |
| Relative PSA | 0.22115 |
| PolarSurfaceArea | 56.78 |
| Druglikeness | 1.6581 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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