Mol Weight - 248.258
Smiles - Cc1noc(C)c1S(NCCC(O)=O)(=O)=O
| Property Name | Property Value |
| Mol Name | 3-(3,5-dimethylisoxazole-4-sulfonamido)propanoicacid |
| Molweight | 248.258 |
| Monoisotopic Mass | 248.046693 |
| Clogp | -0.4245 |
| Clogs | -1.047 |
| H Acceptors | 7 |
| H Donors | 2 |
| Total Surface Area | 177.89 |
| Relative Psa | 0.51301 |
| Polar Surface Area | 117.88 |
| Druglikeness | 1.3973 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Shape Index | 0.5625 |
| Molecular Flexibility | 0.67469 |
| Molecular Complexity | 0.73114 |
| Fragments | 1 |
| Non H Atoms | 16 |
| Non Ch Atoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bonds | 4 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3 Atoms | 6 |
| Symmetric Atoms | 1 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| Acidic Oxygens | 1 |
| Smiles | Cc1noc(C)c1S(NCCC(O)=O)(=O)=O |
| InChIKey | InChI=1S/C8H12N2O5S/c1-5-8(6(2)15-10-5)16(13,14)9-4-3-7(11)12/h9H,3-4H2,1-2H3,(H,11,12) |
| InChI | KFDDOJIQYQOKSY-UHFFFAOYSA-N |
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1 — 3-(3,5-dimethylisoxazole-4-sulfonamido)propanoicacid | 2 — 3-(3,5-dimethylisoxazole-4-sulfonamido)propanoicacid