(2E)-2-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)-2-(4-phenyl-1,3-oxazolidin-2-ylidene)acetonitrile
Formula:C20H17N3O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2E)-2-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)-2-(4-phenyl-1,3-oxazolidin-2-ylidene)acetonitrile is a drug-like molecule.
| MolName | (2E)-2-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)-2-(4-phenyl-1,3-oxazolidin-2-ylidene)acetonitrile |
| MolecularFormula | C20H17N3O2 |
| Smiles | N#C/C(/C(OC1)=NC1c1ccccc1)=C1\OCC(c2ccccc2)N1 |
| InChI | InChI=1S/C20H17N3O2/c21-11-16(19-22-17(12-24-19)14-7-3-1-4-8-14)20-23-18(13-25-20)15-9-5-2-6-10-15/h1-10,17-18,22H,12-13H2 |
| InChIK | QVVGSAYHUSBCQV-UHFFFAOYSA-N |
| TotalMolweight | 331.374 |
| Molweight | 331.374 |
| MonoisotopicMass | 331.132077 |
| CLogP | 2.4666 |
| CLogS | -4.493 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 257.6 |
| Relative PSA | 0.21945 |
| PolarSurfaceArea | 66.64 |
| Druglikeness | -8.211 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | polar activated DB; twice activated DB |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 2 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - (2E)-2-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)-2-(4-phenyl-1,3-oxazolidin-2-ylidene)acetonitrile | 2 - (2E)-2-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)-2-(4-phenyl-1,3-oxazolidin-2-ylidene)acetonitrile
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off