(E)-2-(1,3-benzoxazol-2-yl)-3-(4-nitroanilino)prop-2-enenitrile
Formula:C16H10N4O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(1,3-benzoxazol-2-yl)-3-(4-nitroanilino)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(1,3-benzoxazol-2-yl)-3-(4-nitroanilino)prop-2-enenitrile |
| MolecularFormula | C16H10N4O3 |
| Smiles | N#C/C(/c1nc(cccc2)c2o1)=C\Nc(cc1)ccc1[N+]([O-])=O |
| InChI | InChI=1S/C16H10N4O3/c17-9-11(16-19-14-3-1-2-4-15(14)23-16)10-18-12-5-7-13(8-6-12)20(21)22/h1-8,10,18H |
| InChIK | SFEBKCJOPKPLMH-UHFFFAOYSA-N |
| TotalMolweight | 306.28 |
| Molweight | 306.28 |
| MonoisotopicMass | 306.075291 |
| CLogP | 1.483 |
| CLogS | -4.164 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 237.62 |
| Relative PSA | 0.33886 |
| PolarSurfaceArea | 107.67 |
| Druglikeness | -9.4696 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| 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 | 15 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-2-(1,3-benzoxazol-2-yl)-3-(4-nitroanilino)prop-2-enenitrile | 2 - (E)-2-(1,3-benzoxazol-2-yl)-3-(4-nitroanilino)prop-2-enenitrile
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off