[3-[(Z)-[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
Formula:C24H16N2O4Cl2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
[3-[(Z)-[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is not a drug-like molecule.
| MolName | [3-[(Z)-[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate |
| MolecularFormula | C24H16N2O4Cl2S |
| Smiles | O=C(COc(cc1)ccc1Cl)N/N=C\c1cc(OC(c(sc2c3cccc2)c3Cl)=O)ccc1 |
| InChI | InChI=1S/C24H16Cl2N2O4S/c25-16-8-10-17(11-9-16)31-14-21(29)28-27-13-15-4-3-5-18(12-15)32-24(30)23-22(26)19-6-1-2-7-20(19)33-23/h1-13H,14H2,(H,28,29) |
| InChIK | CELVPMWIOFADDH-UHFFFAOYSA-N |
| TotalMolweight | 499.373 |
| Molweight | 499.373 |
| MonoisotopicMass | 498.020782 |
| CLogP | 6.3402 |
| CLogS | -7.792 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 359.64 |
| Relative PSA | 0.24861 |
| PolarSurfaceArea | 105.23 |
| Druglikeness | 5.3832 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde; 3-halo-enone |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - [3-[(Z)-[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate | 2 - [3-[(Z)-[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
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