Chemical Name - 3-(4-methoxyphenyl)-4,5-dihydroisoxazole-5-carboxylicacid
Mol Weight - 221.211
Smiles - COc(cc1)ccc1C(C1)=NOC1C(O)=O
Mol Weight - 221.211
Smiles - COc(cc1)ccc1C(C1)=NOC1C(O)=O
| Property Value | |
| Mol Name | 3-(4-methoxyphenyl)-4,5-dihydroisoxazole-5-carboxylicacid |
| Molweight | 221.211 |
| Monoisotopic Mass | 221.068809 |
| Clogp | 1.5881 |
| Clogs | -2.666 |
| H Acceptors | 5 |
| H Donors | 1 |
| Total Surface Area | 165.35 |
| Relative Psa | 0.34865 |
| Polar Surface Area | 68.12 |
| Druglikeness | -0.36776 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Shape Index | 0.6875 |
| Molecular Flexibility | 0.45507 |
| Molecular Complexity | 0.65645 |
| Fragments | 1 |
| Non H Atoms | 16 |
| Non Ch Atoms | 5 |
| Electronegative Atoms | 5 |
| Stereo Centers | 1 |
| Rotatable Bonds | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3 Atoms | 6 |
| Symmetric Atoms | 2 |
| Acidic Oxygens | 1 |
| Smiles | COc(cc1)ccc1C(C1)=NOC1C(O)=O |
| InChIKey | InChI=1S/C11H11NO4/c1-15-8-4-2-7(3-5-8)9-6-10(11(13)14)16-12-9/h2-5,10H,6H2,1H3,(H,13,14) |
| InChI | HSCXSJZYFWHROH-UHFFFAOYSA-N |
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