7VG
概要
表記: | {3-chloro-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}boronic acid |
組成式: | C14 H12 B Cl O4 |
電荷: | 0 |
化学式量: | 290.507 Da |
分子種別: | NON-POLYMER |
化合物名
プログラム | バージョン | 表記 |
ACDLabs | 12.01 | {3-chloro-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}boronic acid |
OpenEye OEToolkits | 2.0.6 | [4-[(~{E})-2-[3,5-bis(oxidanyl)phenyl]ethenyl]-3-chloranyl-phenyl]boronic acid |
化合物記述子(線形表記)
種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c1(B(O)O)cc(c(cc1)[C@H]=[C@H]c2cc(cc(c2)O)O)Cl |
InChI | InChI | 1.03 | InChI=1S/C14H12BClO4/c16-14-7-11(15(19)20)4-3-10(14)2-1-9-5-12(17)8-13(18)6-9/h1-8,17-20H/b2-1+ |
InChIKey | InChI | 1.03 | KRQCUYXETWACBK-OWOJBTEDSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OB(O)c1ccc(/C=C/c2cc(O)cc(O)c2)c(Cl)c1 |
SMILES | CACTVS | 3.385 | OB(O)c1ccc(C=Cc2cc(O)cc(O)c2)c(Cl)c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | B(c1ccc(c(c1)Cl)/C=C/c2cc(cc(c2)O)O)(O)O |
SMILES | OpenEye OEToolkits | 2.0.6 | B(c1ccc(c(c1)Cl)C=Cc2cc(cc(c2)O)O)(O)O |