4-[(E)-3-(1-oxidopyridin-1-ium-3-yl)-3-oxoprop-1-enyl]benzonitrile
Formula:C15H10N2O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(E)-3-(1-oxidopyridin-1-ium-3-yl)-3-oxoprop-1-enyl]benzonitrile is a drug-like molecule.
| MolName | 4-[(E)-3-(1-oxidopyridin-1-ium-3-yl)-3-oxoprop-1-enyl]benzonitrile |
| MolecularFormula | C15H10N2O2 |
| Smiles | N#Cc1ccc(/C=C/C(c2c[n+]([O-])ccc2)=O)cc1 |
| InChI | InChI=1S/C15H10N2O2/c16-10-13-5-3-12(4-6-13)7-8-15(18)14-2-1-9-17(19)11-14/h1-9,11H |
| InChIK | DNZJHQQUTPXJIS-UHFFFAOYSA-N |
| TotalMolweight | 250.256 |
| Molweight | 250.256 |
| MonoisotopicMass | 250.074228 |
| CLogP | 1.663 |
| CLogS | -6.202 |
| H Acceptors | 4 |
| TotalSurfaceArea | 201.03 |
| Relative PSA | 0.20325 |
| PolarSurfaceArea | 66.32 |
| Druglikeness | -5.3849 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.68421 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| 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 - 4-[(E)-3-(1-oxidopyridin-1-ium-3-yl)-3-oxoprop-1-enyl]benzonitrile | 2 - 4-[(E)-3-(1-oxidopyridin-1-ium-3-yl)-3-oxoprop-1-enyl]benzonitrile
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off