[2-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazole-4-carbonyl]hydrazinylidene]methyl]-4-bromophenyl] benzoate
Formula:C25H17N8O4Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[2-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazole-4-carbonyl]hydrazinylidene]methyl]-4-bromophenyl] benzoate is not a drug-like molecule.
| MolName | [2-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazole-4-carbonyl]hydrazinylidene]methyl]-4-bromophenyl] benzoate |
| MolecularFormula | C25H17N8O4Br |
| Smiles | Nc1nonc1-n1nnc(C(N/N=C\c(cc(cc2)Br)c2OC(c2ccccc2)=O)=O)c1-c1ccccc1 |
| InChI | InChI=1S/C25H17BrN8O4/c26-18-11-12-19(37-25(36)16-9-5-2-6-10-16)17(13-18)14-28-30-24(35)20-21(15-7-3-1-4-8-15)34(33-29-20)23-22(27)31-38-32-23/h1-14H,(H2,27,31)(H,30,35) |
| InChIK | UGEUFNWXHAZKAJ-UHFFFAOYSA-N |
| TotalMolweight | 573.366 |
| Molweight | 573.366 |
| MonoisotopicMass | 572.055613 |
| CLogP | 5.6013 |
| CLogS | -5.51 |
| H Acceptors | 12 |
| H Donors | 2 |
| TotalSurfaceArea | 395.1 |
| Relative PSA | 0.35227 |
| PolarSurfaceArea | 163.41 |
| Druglikeness | -0.044698 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.47368 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 8 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 28 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 5 |
| StereoCon |
Click to Load Molecule:
1 - [2-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazole-4-carbonyl]hydrazinylidene]methyl]-4-bromophenyl] benzoate | 2 - [2-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazole-4-carbonyl]hydrazinylidene]methyl]-4-bromophenyl] benzoate
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