[2,4-dibromo-6-[(Z)-[(2-oxo-4-phenylpyrrolidine-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
Formula:C25H18N3O4Br2F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
[2,4-dibromo-6-[(Z)-[(2-oxo-4-phenylpyrrolidine-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-fluorobenzoate is not a drug-like molecule.
| MolName | [2,4-dibromo-6-[(Z)-[(2-oxo-4-phenylpyrrolidine-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-fluorobenzoate |
| MolecularFormula | C25H18N3O4Br2F |
| Smiles | O=C(C(C(CN1)c2ccccc2)C1=O)N/N=C\c1cc(Br)cc(Br)c1OC(c1cc(F)ccc1)=O |
| InChI | InChI=1S/C25H18Br2FN3O4/c26-17-9-16(22(20(27)11-17)35-25(34)15-7-4-8-18(28)10-15)12-30-31-24(33)21-19(13-29-23(21)32)14-5-2-1-3-6-14/h1-12,19,21H,13H2,(H,29,32)(H,31,33) |
| InChIK | PKLQUBOLWZQRDN-UHFFFAOYSA-N |
| TotalMolweight | 603.241 |
| Molweight | 603.241 |
| MonoisotopicMass | 600.964807 |
| CLogP | 5.6123 |
| CLogS | -7.249 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 372.58 |
| Relative PSA | 0.22425 |
| PolarSurfaceArea | 96.86 |
| Druglikeness | 3.4838 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.51429 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 2 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon | unknown chirality |
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1 - [2,4-dibromo-6-[(Z)-[(2-oxo-4-phenylpyrrolidine-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-fluorobenzoate | 2 - [2,4-dibromo-6-[(Z)-[(2-oxo-4-phenylpyrrolidine-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
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