[4-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
Formula:C22H17N2O4Br
Mutagenic:low
Tumorigenic:none
Reproductive Effective:none
[4-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate is a drug-like molecule.
| MolName | [4-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate |
| MolecularFormula | C22H17N2O4Br |
| Smiles | O=C(COc(cc1)ccc1Br)N/N=C\c(cc1)ccc1OC(c1ccccc1)=O |
| InChI | InChI=1S/C22H17BrN2O4/c23-18-8-12-19(13-9-18)28-15-21(26)25-24-14-16-6-10-20(11-7-16)29-22(27)17-4-2-1-3-5-17/h1-14H,15H2,(H,25,26) |
| InChIK | LUKBSXRMQSUPMJ-UHFFFAOYSA-N |
| TotalMolweight | 453.291 |
| Molweight | 453.291 |
| MonoisotopicMass | 452.037169 |
| CLogP | 4.9322 |
| CLogS | -5.805 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 316.89 |
| Relative PSA | 0.2179 |
| PolarSurfaceArea | 76.99 |
| Druglikeness | 2.1789 |
| Mutagenic | low |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.72414 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 6 |
| StereoCon |
Click to Load Molecule:
1 - [4-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate | 2 - [4-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off