N-[(Z)-benzylideneamino]-1-(2-hydroxyethyl)pyridin-1-ium-3-carboxamide
Formula:C15H16N3O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-benzylideneamino]-1-(2-hydroxyethyl)pyridin-1-ium-3-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-benzylideneamino]-1-(2-hydroxyethyl)pyridin-1-ium-3-carboxamide |
| MolecularFormula | C15H16N3O2 |
| Smiles | OCC[n+]1cccc(C(N/N=C\c2ccccc2)=O)c1 |
| InChI | InChI=1S/C15H15N3O2/c19-10-9-18-8-4-7-14(12-18)15(20)17-16-11-13-5-2-1-3-6-13/h1-8,11-12,19H,9-10H2/p+1 |
| InChIK | XURIIUPXABLKLZ-UHFFFAOYSA-O |
| TotalMolweight | 270.311 |
| Molweight | 270.311 |
| MonoisotopicMass | 270.124252 |
| CLogP | -2.3936 |
| CLogS | -2.087 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 218.16 |
| Relative PSA | 0.23776 |
| PolarSurfaceArea | 65.57 |
| Druglikeness | 3.9225 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.7 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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