N-[(Z)-benzylideneamino]-1-oxidopyridin-1-ium-3-carboxamide
Formula:C13H11N3O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-benzylideneamino]-1-oxidopyridin-1-ium-3-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-benzylideneamino]-1-oxidopyridin-1-ium-3-carboxamide |
| MolecularFormula | C13H11N3O2 |
| Smiles | [O-][n+]1cccc(C(N/N=C\c2ccccc2)=O)c1 |
| InChI | InChI=1S/C13H11N3O2/c17-13(12-7-4-8-16(18)10-12)15-14-9-11-5-2-1-3-6-11/h1-10H,(H,15,17) |
| InChIK | FKUJSFCXLMILLM-UHFFFAOYSA-N |
| TotalMolweight | 241.249 |
| Molweight | 241.249 |
| MonoisotopicMass | 241.085127 |
| CLogP | 1.7252 |
| CLogS | -5.31 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 189.04 |
| Relative PSA | 0.26592 |
| PolarSurfaceArea | 66.92 |
| Druglikeness | 3.0434 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| 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 | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - N-[(Z)-benzylideneamino]-1-oxidopyridin-1-ium-3-carboxamide | 2 - N-[(Z)-benzylideneamino]-1-oxidopyridin-1-ium-3-carboxamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off