(E)-2-(1,3-benzoxazol-2-yl)-3-(2-chloro-4-nitroanilino)prop-2-enenitrile
Formula:C16H9N4O3Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(1,3-benzoxazol-2-yl)-3-(2-chloro-4-nitroanilino)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(1,3-benzoxazol-2-yl)-3-(2-chloro-4-nitroanilino)prop-2-enenitrile |
| MolecularFormula | C16H9N4O3Cl |
| Smiles | N#C/C(/c1nc(cccc2)c2o1)=C\Nc(ccc([N+]([O-])=O)c1)c1Cl |
| InChI | InChI=1S/C16H9ClN4O3/c17-12-7-11(21(22)23)5-6-13(12)19-9-10(8-18)16-20-14-3-1-2-4-15(14)24-16/h1-7,9,19H |
| InChIK | VZCYDYKPWBIGIZ-UHFFFAOYSA-N |
| TotalMolweight | 340.725 |
| Molweight | 340.725 |
| MonoisotopicMass | 340.036318 |
| CLogP | 2.089 |
| CLogS | -4.9 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 253.04 |
| Relative PSA | 0.31821 |
| PolarSurfaceArea | 107.67 |
| Druglikeness | -9.3572 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-2-(1,3-benzoxazol-2-yl)-3-(2-chloro-4-nitroanilino)prop-2-enenitrile | 2 - (E)-2-(1,3-benzoxazol-2-yl)-3-(2-chloro-4-nitroanilino)prop-2-enenitrile
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off