2-[(3-bromophenyl)methoxy]-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide
Formula:C21H16N3O4Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(3-bromophenyl)methoxy]-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide is a drug-like molecule.
| MolName | 2-[(3-bromophenyl)methoxy]-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide |
| MolecularFormula | C21H16N3O4Br |
| Smiles | [O-][N+](c1c(/C=N\NC(c(cccc2)c2OCc2cccc(Br)c2)=O)cccc1)=O |
| InChI | InChI=1S/C21H16BrN3O4/c22-17-8-5-6-15(12-17)14-29-20-11-4-2-9-18(20)21(26)24-23-13-16-7-1-3-10-19(16)25(27)28/h1-13H,14H2,(H,24,26) |
| InChIK | ZBQGSVOLPPHAMC-UHFFFAOYSA-N |
| TotalMolweight | 454.279 |
| Molweight | 454.279 |
| MonoisotopicMass | 453.032418 |
| CLogP | 4.3533 |
| CLogS | -6.356 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 312.81 |
| Relative PSA | 0.24433 |
| PolarSurfaceArea | 96.51 |
| Druglikeness | -2.9057 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 2-[(3-bromophenyl)methoxy]-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide | 2 - 2-[(3-bromophenyl)methoxy]-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off