Chemical Name - 5-methyl-4-((4-nitro-1H-pyrazol-1-yl)methyl)isoxazole-3-carboxylicacid
Mol Weight - 252.186
Smiles - Cc1c(Cn2ncc([N+]([O-])=O)c2)c(C(O)=O)no1
Mol Weight - 252.186
Smiles - Cc1c(Cn2ncc([N+]([O-])=O)c2)c(C(O)=O)no1
| Property Value | |
| Mol Name | 5-methyl-4-((4-nitro-1H-pyrazol-1-yl)methyl)isoxazole-3-carboxylicacid |
| Molweight | 252.186 |
| Monoisotopic Mass | 252.049471 |
| Clogp | -1.4949 |
| Clogs | -1.135 |
| H Acceptors | 9 |
| H Donors | 1 |
| Total Surface Area | 183.22 |
| Relative Psa | 0.54295 |
| Polar Surface Area | 126.97 |
| Druglikeness | -1.2427 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Shape Index | 0.55556 |
| Molecular Flexibility | 0.54192 |
| Molecular Complexity | 0.76455 |
| Fragments | 1 |
| Non H Atoms | 18 |
| Non Ch Atoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bonds | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 10 |
| Sp3 Atoms | 4 |
| Aromatic Nitrogens | 3 |
| Acidic Oxygens | 2 |
| Smiles | Cc1c(Cn2ncc([N+]([O-])=O)c2)c(C(O)=O)no1 |
| InChIKey | InChI=1S/C9H8N4O5/c1-5-7(8(9(14)15)11-18-5)4-12-3-6(2-10-12)13(16)17/h2-3H,4H2,1H3,(H,14,15) |
| InChI | ISCOXEHSPHPMGP-UHFFFAOYSA-N |
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