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WCT

概要
表記:3-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]-1,2-oxazole-5-carboxamide
組成式:C9 H11 F3 N2 O3
電荷:0
化学式量:252.19 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.013-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]-1,2-oxazole-5-carboxamide
OpenEye OEToolkits2.0.73-methyl-~{N}-[(3~{S})-4,4,4-tris(fluoranyl)-3-oxidanyl-butyl]-1,2-oxazole-5-carboxamide

化合物記述子(線形表記)

種別プログラムバージョン表記
SMILESACDLabs12.01O=C(NCCC(O)C(F)(F)F)c1cc(C)no1
InChIInChI1.06InChI=1S/C9H11F3N2O3/c1-5-4-6(17-14-5)8(16)13-3-2-7(15)9(10,11)12/h4,7,15H,2-3H2,1H3,(H,13,16)/t7-/m0/s1
InChIKeyInChI1.06UFYWGEDIOOTKBU-ZETCQYMHSA-N
SMILES_CANONICALCACTVS3.385Cc1cc(on1)C(=O)NCC[C@H](O)C(F)(F)F
SMILESCACTVS3.385Cc1cc(on1)C(=O)NCC[CH](O)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1cc(on1)C(=O)NCC[C@@H](C(F)(F)F)O
SMILESOpenEye OEToolkits2.0.7Cc1cc(on1)C(=O)NCCC(C(F)(F)F)O

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件を2024-07-10に公開中

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