Mol Weight - 595.715
Smiles - Nc(c(I)c(C(Cl)=O)c(I)c1C(Cl)=O)c1I
| Property Name | Property Value |
| Mol Name | 5-Amino-2,4,6-Triiodoisophthaloyl Dichloride |
| Molweight | 595.715 |
| Monoisotopic Mass | 594.659677 |
| Clogp | 2.14 |
| Clogs | -7.432 |
| H Acceptors | 3 |
| H Donors | 1 |
| Total Surface Area | 226.96 |
| Relative Psa | 0.18219 |
| Polar Surface Area | 60.16 |
| Druglikeness | -9.5203 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | low |
| Shape Index | 0.4375 |
| Molecular Flexibility | 0.4096 |
| Molecular Complexity | 0.80949 |
| Fragments | 1 |
| Non H Atoms | 16 |
| Non Ch Atoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bonds | 2 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3 Atoms | 1 |
| Symmetric Atoms | 6 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Smiles | Nc(c(I)c(C(Cl)=O)c(I)c1C(Cl)=O)c1I |
| InChIKey | InChI=1S/C8H2Cl2I3NO2/c9-7(15)1-3(11)2(8(10)16)5(13)6(14)4(1)12/h14H2 |
| InChI | FBJVWRITWDYUAC-UHFFFAOYSA-N |
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1 — 5-Amino-2,4,6-Triiodoisophthaloyl Dichloride | 2 — 5-Amino-2,4,6-Triiodoisophthaloyl Dichloride