[4-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
Formula:C22H14N3O4BrCl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate is not a drug-like molecule.
| MolName | [4-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate |
| MolecularFormula | C22H14N3O4BrCl2 |
| Smiles | O=C(C(N/N=C\c(cc1)ccc1OC(c(cc1)ccc1Br)=O)=O)Nc(cc1)cc(Cl)c1Cl |
| InChI | InChI=1S/C22H14BrCl2N3O4/c23-15-5-3-14(4-6-15)22(31)32-17-8-1-13(2-9-17)12-26-28-21(30)20(29)27-16-7-10-18(24)19(25)11-16/h1-12H,(H,27,29)(H,28,30) |
| InChIK | BTJFHTOMRGDEGD-UHFFFAOYSA-N |
| TotalMolweight | 535.18 |
| Molweight | 535.18 |
| MonoisotopicMass | 532.954472 |
| CLogP | 5.5116 |
| CLogS | -7.301 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 353.18 |
| Relative PSA | 0.23656 |
| PolarSurfaceArea | 96.86 |
| Druglikeness | 1.6263 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde; limit! oxal-diamide |
| Shape Index | 0.6875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon |
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1 - [4-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate | 2 - [4-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
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