Mol Weight - 217.201
Smiles - Cc(ccc([N+]([O-])=O)c1)c1S(O)(=O)=O
| Property Name | Property Value |
| Mol Name | Para Nitro Toluene Ortho Sulphonic Acid |
| Molweight | 217.201 |
| Monoisotopic Mass | 217.004494 |
| Clogp | -1.1474 |
| Clogs | -1.026 |
| H Acceptors | 6 |
| H Donors | 1 |
| Total Surface Area | 144.12 |
| Relative Psa | 0.50028 |
| Polar Surface Area | 108.57 |
| Druglikeness | -10.54 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Shape Index | 0.5 |
| Molecular Flexibility | 0.51272 |
| Molecular Complexity | 0.71485 |
| Fragments | 1 |
| Non H Atoms | 14 |
| Non Ch Atoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bonds | 2 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3 Atoms | 4 |
| Symmetric Atoms | 1 |
| Acidic Oxygens | 2 |
| Smiles | Cc(ccc([N+]([O-])=O)c1)c1S(O)(=O)=O |
| InChIKey | InChI=1S/C7H7NO5S/c1-5-2-3-6(8(9)10)4-7(5)14(11,12)13/h2-4H,1H3,(H,11,12,13) |
| InChI | ZDTXQHVBLWYPHS-UHFFFAOYSA-N |
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1 — Para Nitro Toluene Ortho Sulphonic Acid | 2 — Para Nitro Toluene Ortho Sulphonic Acid