[4-[(Z)-[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
Formula:C22H16N3O6Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
[4-[(Z)-[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is a drug-like molecule.
| MolName | [4-[(Z)-[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate |
| MolecularFormula | C22H16N3O6Cl |
| Smiles | [O-][N+](c(cc1)ccc1C(Oc1ccc(/C=N\NC(COc(cc2)ccc2Cl)=O)cc1)=O)=O |
| InChI | InChI=1S/C22H16ClN3O6/c23-17-5-11-19(12-6-17)31-14-21(27)25-24-13-15-1-9-20(10-2-15)32-22(28)16-3-7-18(8-4-16)26(29)30/h1-13H,14H2,(H,25,27) |
| InChIK | AJSVYXHDZGSXCD-UHFFFAOYSA-N |
| TotalMolweight | 453.837 |
| Molweight | 453.837 |
| MonoisotopicMass | 453.072764 |
| CLogP | 3.8914 |
| CLogS | -6.167 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 337.35 |
| Relative PSA | 0.29486 |
| PolarSurfaceArea | 122.81 |
| Druglikeness | -1.0267 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.71875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 9 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 6 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [4-[(Z)-[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate | 2 - [4-[(Z)-[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
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