(E)-2-(1,3-benzoxazol-2-yl)-3-(4-chloroanilino)prop-2-enenitrile
Formula:C16H10N3OCl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(1,3-benzoxazol-2-yl)-3-(4-chloroanilino)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(1,3-benzoxazol-2-yl)-3-(4-chloroanilino)prop-2-enenitrile |
| MolecularFormula | C16H10N3OCl |
| Smiles | N#C/C(/c1nc(cccc2)c2o1)=C\Nc(cc1)ccc1Cl |
| InChI | InChI=1S/C16H10ClN3O/c17-12-5-7-13(8-6-12)19-10-11(9-18)16-20-14-3-1-2-4-15(14)21-16/h1-8,10,19H |
| InChIK | MNKKVAKSTGHCPQ-UHFFFAOYSA-N |
| TotalMolweight | 295.728 |
| Molweight | 295.728 |
| MonoisotopicMass | 295.051239 |
| CLogP | 3.0106 |
| CLogS | -4.44 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 229.37 |
| Relative PSA | 0.21842 |
| PolarSurfaceArea | 61.85 |
| Druglikeness | -4.2974 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.61905 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-2-(1,3-benzoxazol-2-yl)-3-(4-chloroanilino)prop-2-enenitrile | 2 - (E)-2-(1,3-benzoxazol-2-yl)-3-(4-chloroanilino)prop-2-enenitrile
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off