2-[[2-bromo-4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile
Formula:C21H15N4O3Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[[2-bromo-4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile is not a drug-like molecule.
| MolName | 2-[[2-bromo-4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile |
| MolecularFormula | C21H15N4O3Br |
| Smiles | N#Cc1c(COc(ccc(/C=N\Nc(cc2)ccc2[N+]([O-])=O)c2)c2Br)cccc1 |
| InChI | InChI=1S/C21H15BrN4O3/c22-20-11-15(13-24-25-18-6-8-19(9-7-18)26(27)28)5-10-21(20)29-14-17-4-2-1-3-16(17)12-23/h1-11,13,25H,14H2 |
| InChIK | WBHVJHUJLLKZBH-UHFFFAOYSA-N |
| TotalMolweight | 451.279 |
| Molweight | 451.279 |
| MonoisotopicMass | 450.032752 |
| CLogP | 5.8282 |
| CLogS | -6.557 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 316.77 |
| Relative PSA | 0.24292 |
| PolarSurfaceArea | 103.23 |
| Druglikeness | -9.6499 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.65517 |
| 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 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 2-[[2-bromo-4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile | 2 - 2-[[2-bromo-4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off