[4-[(Z)-[(2-amino-3,5-dibromobenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
Formula:C21H14N3O3Br3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(Z)-[(2-amino-3,5-dibromobenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate is not a drug-like molecule.
| MolName | [4-[(Z)-[(2-amino-3,5-dibromobenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate |
| MolecularFormula | C21H14N3O3Br3 |
| Smiles | Nc(c(C(N/N=C\c(cc1)ccc1OC(c1cc(Br)ccc1)=O)=O)cc(Br)c1)c1Br |
| InChI | InChI=1S/C21H14Br3N3O3/c22-14-3-1-2-13(8-14)21(29)30-16-6-4-12(5-7-16)11-26-27-20(28)17-9-15(23)10-18(24)19(17)25/h1-11H,25H2,(H,27,28) |
| InChIK | KWPHYCAINREWKL-UHFFFAOYSA-N |
| TotalMolweight | 596.072 |
| Molweight | 596.072 |
| MonoisotopicMass | 592.858525 |
| CLogP | 6.1304 |
| CLogS | -7.769 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 338.91 |
| Relative PSA | 0.21929 |
| PolarSurfaceArea | 93.78 |
| Druglikeness | 2.1822 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
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1 - [4-[(Z)-[(2-amino-3,5-dibromobenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate | 2 - [4-[(Z)-[(2-amino-3,5-dibromobenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
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