(3,4-dioxonaphthalen-1-yl) hydrogen sulfate
Formula:C10H6O6S
Mutagenic:low
Tumorigenic:none
Reproductive Effective:none
(3,4-dioxonaphthalen-1-yl) hydrogen sulfate is a drug-like molecule.
| MolName | (3,4-dioxonaphthalen-1-yl) hydrogen sulfate |
| MolecularFormula | C10H6O6S |
| Smiles | OS(OC(c(cccc1)c1C1=O)=CC1=O)(=O)=O |
| InChI | InChI=1S/C10H6O6S/c11-8-5-9(16-17(13,14)15)6-3-1-2-4-7(6)10(8)12/h1-5H,(H,13,14,15) |
| InChIK | JYZGROTUXUYFKE-UHFFFAOYSA-N |
| TotalMolweight | 254.218 |
| Molweight | 254.218 |
| MonoisotopicMass | 253.98851 |
| CLogP | -0.6036 |
| CLogS | -1.063 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 164.9 |
| Relative PSA | 0.47156 |
| PolarSurfaceArea | 106.12 |
| Druglikeness | -4.6027 |
| Mutagenic | low |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | alkyl sulfonate/sulfate type |
| Shape Index | 0.47059 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 2 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| Symmetricatoms | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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