[3-[(Z)-[[2-(2,4,6-trichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate
Formula:C22H13N4O8Cl3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
[3-[(Z)-[[2-(2,4,6-trichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate is not a drug-like molecule.
| MolName | [3-[(Z)-[[2-(2,4,6-trichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate |
| MolecularFormula | C22H13N4O8Cl3 |
| Smiles | [O-][N+](c1cc(C(Oc2cccc(/C=N\NC(COc(c(Cl)cc(Cl)c3)c3Cl)=O)c2)=O)cc([N+]([O-])=O)c1)=O |
| InChI | InChI=1S/C22H13Cl3N4O8/c23-14-7-18(24)21(19(25)8-14)36-11-20(30)27-26-10-12-2-1-3-17(4-12)37-22(31)13-5-15(28(32)33)9-16(6-13)29(34)35/h1-10H,11H2,(H,27,30) |
| InChIK | WRPDUIPEJRXPCQ-UHFFFAOYSA-N |
| TotalMolweight | 567.724 |
| Molweight | 567.724 |
| MonoisotopicMass | 565.979897 |
| CLogP | 4.1818 |
| CLogS | -8.099 |
| H Acceptors | 12 |
| H Donors | 1 |
| TotalSurfaceArea | 391.86 |
| Relative PSA | 0.33147 |
| PolarSurfaceArea | 168.63 |
| Druglikeness | -1.0267 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde; polyhalo aromatic ring |
| Shape Index | 0.56757 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 15 |
| Electronegative Atoms | 15 |
| Rotatable Bond | 10 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| Symmetricatoms | 8 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - [3-[(Z)-[[2-(2,4,6-trichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate | 2 - [3-[(Z)-[[2-(2,4,6-trichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate
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