[3-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
Formula:C23H13N2O3Cl3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[3-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is not a drug-like molecule.
| MolName | [3-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate |
| MolecularFormula | C23H13N2O3Cl3S |
| Smiles | O=C(c(sc1c2cccc1)c2Cl)Oc1cccc(/C=N\NC(c(ccc(Cl)c2)c2Cl)=O)c1 |
| InChI | InChI=1S/C23H13Cl3N2O3S/c24-14-8-9-16(18(25)11-14)22(29)28-27-12-13-4-3-5-15(10-13)31-23(30)21-20(26)17-6-1-2-7-19(17)32-21/h1-12H,(H,28,29) |
| InChIK | MERBKJOIZGLPHJ-UHFFFAOYSA-N |
| TotalMolweight | 503.792 |
| Molweight | 503.792 |
| MonoisotopicMass | 501.971244 |
| CLogP | 7.3713 |
| CLogS | -8.748 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 351.3 |
| Relative PSA | 0.22605 |
| PolarSurfaceArea | 96 |
| Druglikeness | 5.3724 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde; 3-halo-enone |
| Shape Index | 0.59375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 1 |
| StereoCon |
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1 - [3-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate | 2 - [3-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
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