Mol Weight - 239.182
Smiles - COC(c1cc([N+]([O-])=O)cc(C(OC)=O)c1)=O
| Property Name | Property Value |
| Mol Name | Dimethyl-5-Nitroisophthalate |
| Molweight | 239.182 |
| Monoisotopic Mass | 239.042989 |
| Clogp | 0.564 |
| Clogs | -2.358 |
| H Acceptors | 7 |
| Total Surface Area | 176.95 |
| Relative Psa | 0.43233 |
| Polar Surface Area | 98.42 |
| Druglikeness | -8.981 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Shape Index | 0.52941 |
| Molecular Flexibility | 0.49941 |
| Molecular Complexity | 0.68861 |
| Fragments | 1 |
| Non H Atoms | 17 |
| Non Ch Atoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bonds | 5 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3 Atoms | 5 |
| Symmetric Atoms | 6 |
| Acidic Oxygens | 1 |
| Smiles | COC(c1cc([N+]([O-])=O)cc(C(OC)=O)c1)=O |
| InChIKey | InChI=1S/C10H9NO6/c1-16-9(12)6-3-7(10(13)17-2)5-8(4-6)11(14)15/h3-5H,1-2H3 |
| InChI | GGTSJKFPGKFLCZ-UHFFFAOYSA-N |
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1 — Dimethyl-5-Nitroisophthalate | 2 — Dimethyl-5-Nitroisophthalate