(1E)-1-(thiophen-3-ylmethylidene)pyrazolidin-1-ium-3-one
Formula:C8H9N2OS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(1E)-1-(thiophen-3-ylmethylidene)pyrazolidin-1-ium-3-one is a drug-like molecule.
| MolName | (1E)-1-(thiophen-3-ylmethylidene)pyrazolidin-1-ium-3-one |
| MolecularFormula | C8H9N2OS |
| Smiles | O=C(CC1)N/[N+]1=C/c1cscc1 |
| InChI | InChI=1S/C8H8N2OS/c11-8-1-3-10(9-8)5-7-2-4-12-6-7/h2,4-6H,1,3H2/p+1 |
| InChIK | PDALMIHFBVWSQG-UHFFFAOYSA-O |
| TotalMolweight | 181.238 |
| Molweight | 181.238 |
| MonoisotopicMass | 181.043558 |
| CLogP | -0.2907 |
| CLogS | -0.029 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 127.23 |
| Relative PSA | 0.31172 |
| PolarSurfaceArea | 60.35 |
| Druglikeness | 0.78101 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 12 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 1 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 2 |
| StereoCon |
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