[2-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-4-bromophenyl] 2-chlorobenzoate
Formula:C22H14N2O5BrCl
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[2-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-4-bromophenyl] 2-chlorobenzoate is not a drug-like molecule.
| MolName | [2-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-4-bromophenyl] 2-chlorobenzoate |
| MolecularFormula | C22H14N2O5BrCl |
| Smiles | O=C(c(cc1)cc2c1OCO2)N/N=C\c(cc(cc1)Br)c1OC(c(cccc1)c1Cl)=O |
| InChI | InChI=1S/C22H14BrClN2O5/c23-15-6-8-18(31-22(28)16-3-1-2-4-17(16)24)14(9-15)11-25-26-21(27)13-5-7-19-20(10-13)30-12-29-19/h1-11H,12H2,(H,26,27) |
| InChIK | UVQILCCAQYTQBH-UHFFFAOYSA-N |
| TotalMolweight | 501.719 |
| Molweight | 501.719 |
| MonoisotopicMass | 499.977461 |
| CLogP | 6.0747 |
| CLogS | -7.472 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 328.81 |
| Relative PSA | 0.24041 |
| PolarSurfaceArea | 86.22 |
| Druglikeness | 2.2113 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.54839 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| StereoCon |
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1 - [2-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-4-bromophenyl] 2-chlorobenzoate | 2 - [2-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-4-bromophenyl] 2-chlorobenzoate
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