2-[2-[(Z)-(benzylcarbamothioylhydrazinylidene)methyl]phenoxy]acetate
Formula:C17H16N3O3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
2-[2-[(Z)-(benzylcarbamothioylhydrazinylidene)methyl]phenoxy]acetate is a drug-like molecule.
| MolName | 2-[2-[(Z)-(benzylcarbamothioylhydrazinylidene)methyl]phenoxy]acetate |
| MolecularFormula | C17H16N3O3S |
| Smiles | [O-]C(COc1c(/C=N\NC(NCc2ccccc2)=S)cccc1)=O |
| InChI | InChI=1S/C17H17N3O3S/c21-16(22)12-23-15-9-5-4-8-14(15)11-19-20-17(24)18-10-13-6-2-1-3-7-13/h1-9,11H,10,12H2,(H,21,22)(H2,18,20,24)/p-1 |
| InChIK | QMNYZOWTMVUUHI-UHFFFAOYSA-M |
| TotalMolweight | 342.398 |
| Molweight | 342.398 |
| MonoisotopicMass | 342.091237 |
| CLogP | 0.2856 |
| CLogS | -3.93 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 276.21 |
| Relative PSA | 0.36114 |
| PolarSurfaceArea | 117.87 |
| Druglikeness | 2.6884 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[2-[(Z)-(benzylcarbamothioylhydrazinylidene)methyl]phenoxy]acetate | 2 - 2-[2-[(Z)-(benzylcarbamothioylhydrazinylidene)methyl]phenoxy]acetate
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