[1-[(Z)-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl] benzoate
Formula:C27H17N2O3ClS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[1-[(Z)-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl] benzoate is not a drug-like molecule.
| MolName | [1-[(Z)-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl] benzoate |
| MolecularFormula | C27H17N2O3ClS |
| Smiles | O=C(c(sc1c2cccc1)c2Cl)N/N=C\c(c1ccccc1cc1)c1OC(c1ccccc1)=O |
| InChI | InChI=1S/C27H17ClN2O3S/c28-24-20-12-6-7-13-23(20)34-25(24)26(31)30-29-16-21-19-11-5-4-8-17(19)14-15-22(21)33-27(32)18-9-2-1-3-10-18/h1-16H,(H,30,31) |
| InChIK | BSYUJGRCCZAZHQ-UHFFFAOYSA-N |
| TotalMolweight | 484.962 |
| Molweight | 484.962 |
| MonoisotopicMass | 484.06484 |
| CLogP | 7.3537 |
| CLogS | -8.882 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 355.06 |
| Relative PSA | 0.22365 |
| PolarSurfaceArea | 96 |
| Druglikeness | 5.3724 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde; 3-halo-enone |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 25 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - [1-[(Z)-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl] benzoate | 2 - [1-[(Z)-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl] benzoate
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