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CFQ

概要
表記:1-(2-nitrophenyl)-2,2,2-trifluoroethyl]-arsenocholine
組成式:C13 H19 As F3 N O3
電荷:2
化学式量:369.212 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs10.04hydroxy(oxo)(2-{(1S)-2,2,2-trifluoro-1-[2-(trimethylarsonio)ethoxy]ethyl}phenyl)ammonium
OpenEye OEToolkits1.5.0hydroxy-oxo-[2-[(1S)-2,2,2-trifluoro-1-(2-trimethylarsoniumylethoxy)ethyl]phenyl]azanium

化合物記述子(線形表記)

種別プログラムバージョン表記
SMILESACDLabs10.04FC(F)(F)C(OCC[As+](C)(C)C)c1ccccc1[N+](=O)O
SMILES_CANONICALCACTVS3.341C[As+](C)(C)CCO[C@@H](c1ccccc1[N+](O)=O)C(F)(F)F
SMILESCACTVS3.341C[As+](C)(C)CCO[CH](c1ccccc1[N+](O)=O)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits1.5.0C[As+](C)(C)CCO[C@@H](c1ccccc1[N+](=O)O)C(F)(F)F
SMILESOpenEye OEToolkits1.5.0C[As+](C)(C)CCOC(c1ccccc1[N+](=O)O)C(F)(F)F
InChIInChI1.03InChI=1S/C13H19AsF3NO3/c1-14(2,3)8-9-21-12(13(15,16)17)10-6-4-5-7-11(10)18(19)20/h4-7,12H,8-9H2,1-3H3,(H,19,20)/q+2/t12-/m0/s1
InChIKeyInChI1.03LUSVMAVUPPIHKA-LBPRGKRZSA-N

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件を2024-09-11に公開中

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