(2E)-2-(thiophen-3-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate
Formula:C8H8N2OS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2E)-2-(thiophen-3-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate is a drug-like molecule.
| MolName | (2E)-2-(thiophen-3-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate |
| MolecularFormula | C8H8N2OS |
| 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 |
| InChIK | PDALMIHFBVWSQG-UHFFFAOYSA-N |
| TotalMolweight | 180.231 |
| Molweight | 180.231 |
| MonoisotopicMass | 180.035733 |
| CLogP | -1.1811 |
| CLogS | -0.129 |
| H Acceptors | 3 |
| TotalSurfaceArea | 128.52 |
| Relative PSA | 0.31863 |
| PolarSurfaceArea | 66.67 |
| Druglikeness | -0.4725 |
| 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 | 3 |
| StereoCon |
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