2-[(4Z)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]acetonitrile
Formula:C17H12N2O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
2-[(4Z)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]acetonitrile is a drug-like molecule.
| MolName | 2-[(4Z)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]acetonitrile |
| MolecularFormula | C17H12N2O3S |
| Smiles | N#CCN(C(c1cccs1)/C(/C1=O)=C(\c2ccccc2)/O)C1=O |
| InChI | InChI=1S/C17H12N2O3S/c18-8-9-19-14(12-7-4-10-23-12)13(16(21)17(19)22)15(20)11-5-2-1-3-6-11/h1-7,10,14,20H,9H2/t14-/m0/s1 |
| InChIK | SULQUWJLPXFDCO-AWEZNQCLSA-N |
| TotalMolweight | 324.359 |
| Molweight | 324.359 |
| MonoisotopicMass | 324.056863 |
| CLogP | 1.4576 |
| CLogS | -2.606 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 238.5 |
| Relative PSA | 0.32138 |
| PolarSurfaceArea | 109.64 |
| Druglikeness | -2.2199 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.47826 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon | racemate |
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1 - 2-[(4Z)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]acetonitrile | 2 - 2-[(4Z)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]acetonitrile
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