[3-[(Z)-(benzoylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
Formula:C23H15N2O3ClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[3-[(Z)-(benzoylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is not a drug-like molecule.
| MolName | [3-[(Z)-(benzoylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate |
| MolecularFormula | C23H15N2O3ClS |
| Smiles | O=C(c(sc1c2cccc1)c2Cl)Oc1cc(/C=N\NC(c2ccccc2)=O)ccc1 |
| InChI | InChI=1S/C23H15ClN2O3S/c24-20-18-11-4-5-12-19(18)30-21(20)23(28)29-17-10-6-7-15(13-17)14-25-26-22(27)16-8-2-1-3-9-16/h1-14H,(H,26,27) |
| InChIK | PPNPMWFWCKMOMU-UHFFFAOYSA-N |
| TotalMolweight | 434.902 |
| Molweight | 434.902 |
| MonoisotopicMass | 434.04919 |
| CLogP | 6.1593 |
| CLogS | -7.276 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 320.46 |
| Relative PSA | 0.2478 |
| 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 | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - [3-[(Z)-(benzoylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate | 2 - [3-[(Z)-(benzoylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
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