5-[(E)-2-(2-chlorophenyl)ethenyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole
Formula:C16H10N3O3Cl
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
5-[(E)-2-(2-chlorophenyl)ethenyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole is a drug-like molecule.
| MolName | 5-[(E)-2-(2-chlorophenyl)ethenyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole |
| MolecularFormula | C16H10N3O3Cl |
| Smiles | [O-][N+](c1cccc(-c2noc(/C=C/c(cccc3)c3Cl)n2)c1)=O |
| InChI | InChI=1S/C16H10ClN3O3/c17-14-7-2-1-4-11(14)8-9-15-18-16(19-23-15)12-5-3-6-13(10-12)20(21)22/h1-10H |
| InChIK | VZLWUBKXHMJTPK-UHFFFAOYSA-N |
| TotalMolweight | 327.726 |
| Molweight | 327.726 |
| MonoisotopicMass | 327.041069 |
| CLogP | 3.3701 |
| CLogS | -5.851 |
| H Acceptors | 6 |
| TotalSurfaceArea | 245.58 |
| Relative PSA | 0.27067 |
| PolarSurfaceArea | 84.74 |
| Druglikeness | -3.7469 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.6087 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 5-[(E)-2-(2-chlorophenyl)ethenyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole | 2 - 5-[(E)-2-(2-chlorophenyl)ethenyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off