[2-[(Z)-(benzoylhydrazinylidene)methyl]-4-bromophenyl] 3,5-dinitrobenzoate
Formula:C21H13N4O7Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[2-[(Z)-(benzoylhydrazinylidene)methyl]-4-bromophenyl] 3,5-dinitrobenzoate is not a drug-like molecule.
| MolName | [2-[(Z)-(benzoylhydrazinylidene)methyl]-4-bromophenyl] 3,5-dinitrobenzoate |
| MolecularFormula | C21H13N4O7Br |
| Smiles | [O-][N+](c1cc(C(Oc(cc2)c(/C=N\NC(c3ccccc3)=O)cc2Br)=O)cc([N+]([O-])=O)c1)=O |
| InChI | InChI=1S/C21H13BrN4O7/c22-16-6-7-19(15(8-16)12-23-24-20(27)13-4-2-1-3-5-13)33-21(28)14-9-17(25(29)30)11-18(10-14)26(31)32/h1-12H,(H,24,27) |
| InChIK | KIPSBAFWWYQNMV-UHFFFAOYSA-N |
| TotalMolweight | 513.259 |
| Molweight | 513.259 |
| MonoisotopicMass | 511.996762 |
| CLogP | 3.5141 |
| CLogS | -6.945 |
| H Acceptors | 11 |
| H Donors | 1 |
| TotalSurfaceArea | 340.47 |
| Relative PSA | 0.35213 |
| PolarSurfaceArea | 159.4 |
| Druglikeness | -2.8781 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.51515 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 7 |
| AcidicOxygens | 2 |
| StereoCon |
Click to Load Molecule:
1 - [2-[(Z)-(benzoylhydrazinylidene)methyl]-4-bromophenyl] 3,5-dinitrobenzoate | 2 - [2-[(Z)-(benzoylhydrazinylidene)methyl]-4-bromophenyl] 3,5-dinitrobenzoate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off