[4-bromo-2-[(Z)-(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
Formula:C19H12N2O3Br2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[4-bromo-2-[(Z)-(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate is not a drug-like molecule.
| MolName | [4-bromo-2-[(Z)-(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate |
| MolecularFormula | C19H12N2O3Br2S |
| Smiles | O=C(c1cccs1)N/N=C\c(cc(cc1)Br)c1OC(c(cc1)ccc1Br)=O |
| InChI | InChI=1S/C19H12Br2N2O3S/c20-14-5-3-12(4-6-14)19(25)26-16-8-7-15(21)10-13(16)11-22-23-18(24)17-2-1-9-27-17/h1-11H,(H,23,24) |
| InChIK | GRYLYXBSSFBFSG-UHFFFAOYSA-N |
| TotalMolweight | 508.189 |
| Molweight | 508.189 |
| MonoisotopicMass | 505.893535 |
| CLogP | 5.9491 |
| CLogS | -6.869 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 307.7 |
| Relative PSA | 0.25808 |
| PolarSurfaceArea | 96 |
| Druglikeness | 4.1513 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.59259 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - [4-bromo-2-[(Z)-(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate | 2 - [4-bromo-2-[(Z)-(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
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