[4-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
Formula:C22H14N3O3ClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[4-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is not a drug-like molecule.
| MolName | [4-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate |
| MolecularFormula | C22H14N3O3ClS |
| Smiles | O=C(c(sc1c2cccc1)c2Cl)Oc1ccc(/C=N\NC(c2cnccc2)=O)cc1 |
| InChI | InChI=1S/C22H14ClN3O3S/c23-19-17-5-1-2-6-18(17)30-20(19)22(28)29-16-9-7-14(8-10-16)12-25-26-21(27)15-4-3-11-24-13-15/h1-13H,(H,26,27) |
| InChIK | LXJKEJKOAVFPSH-UHFFFAOYSA-N |
| TotalMolweight | 435.89 |
| Molweight | 435.89 |
| MonoisotopicMass | 435.044439 |
| CLogP | 5.1584 |
| CLogS | -6.481 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 319.22 |
| Relative PSA | 0.28313 |
| PolarSurfaceArea | 108.89 |
| 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 | 0.63333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - [4-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate | 2 - [4-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
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