Structure details of probe A-079 and control A-226
| A-079 | A-226 | |
|---|---|---|
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| IUPAC name | (E)-1-(4-fluorophenyl)-2-methyl-pent-1-en-3-one oxime | (E)-1-(4-fluoro-3-methyl-phenyl)-2-methyl-pent-1-en-3-one oxime |
| Molecular weight | 207.25 g/mol | 221.1 g/mol |
| SMILES | CC\C(C(\C)=C\c1ccc(cc1)F)=N/O | CC\C(C(\C)=C\c1ccc(c(C)c1)F)=N/O |
| InChi | InChI=1S/C12H14FNO/c1-3-12(14-15)9(2)8-10-4-6-11(13)7-5-10/h4-8,15H,3H2,1-2H3/b9-8+,14-12- | InChi=1S/C13H16FNO/c1-4-13(15-16)10(3)8-11-5-6-12(14)9(2)7-11/h5-8,16H,4H2,1-3H3/b10-8+,15-13+ |
| InChi key | HKROEBDHHKMNBZ-CHBKHGQFSA-N | WRHHATMLNUQQTB-MZRBSKCNSA-N |
| Molecular formular | C12H14FNO | C13H16FNO |
| Number of chiral centres | 0 | 0 |
| Number of rotational bonds | 3 | 3 |
| Number of hydrogen bond acceptors | 2 | 2 |
| Number of hydrogen bond donors | 1 | 1 |