2-[[4-[(E)-2-nitroethenyl]phenoxy]methyl]benzonitrile
Formula:C16H12N2O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[[4-[(E)-2-nitroethenyl]phenoxy]methyl]benzonitrile is a drug-like molecule.
| MolName | 2-[[4-[(E)-2-nitroethenyl]phenoxy]methyl]benzonitrile |
| MolecularFormula | C16H12N2O3 |
| Smiles | N#Cc1c(COc2ccc(/C=C/[N+]([O-])=O)cc2)cccc1 |
| InChI | InChI=1S/C16H12N2O3/c17-11-14-3-1-2-4-15(14)12-21-16-7-5-13(6-8-16)9-10-18(19)20/h1-10H,12H2 |
| InChIK | NEGKNOJCBMVNJF-UHFFFAOYSA-N |
| TotalMolweight | 280.282 |
| Molweight | 280.282 |
| MonoisotopicMass | 280.084793 |
| CLogP | 1.9535 |
| CLogS | -4.74 |
| H Acceptors | 5 |
| TotalSurfaceArea | 228.66 |
| Relative PSA | 0.23607 |
| PolarSurfaceArea | 78.84 |
| Druglikeness | -11.144 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 2-[[4-[(E)-2-nitroethenyl]phenoxy]methyl]benzonitrile | 2 - 2-[[4-[(E)-2-nitroethenyl]phenoxy]methyl]benzonitrile
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off