[4-bromo-2-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
Formula:C22H13N3O4BrCl3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[4-bromo-2-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is not a drug-like molecule.
| MolName | [4-bromo-2-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate |
| MolecularFormula | C22H13N3O4BrCl3 |
| Smiles | O=C(C(N/N=C\c(cc(cc1)Br)c1OC(c(cccc1)c1Cl)=O)=O)Nc(cc1)cc(Cl)c1Cl |
| InChI | InChI=1S/C22H13BrCl3N3O4/c23-13-5-8-19(33-22(32)15-3-1-2-4-16(15)24)12(9-13)11-27-29-21(31)20(30)28-14-6-7-17(25)18(26)10-14/h1-11H,(H,28,30)(H,29,31) |
| InChIK | GVJYACGAFHNCQP-UHFFFAOYSA-N |
| TotalMolweight | 569.625 |
| Molweight | 569.625 |
| MonoisotopicMass | 566.915499 |
| CLogP | 6.1176 |
| CLogS | -8.037 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 368.6 |
| Relative PSA | 0.22667 |
| PolarSurfaceArea | 96.86 |
| Druglikeness | 1.6263 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde; limit! oxal-diamide |
| Shape Index | 0.57576 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 1 |
| Amides | 1 |
| StereoCon |
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1 - [4-bromo-2-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate | 2 - [4-bromo-2-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
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