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V0C

概要
表記:(2S)-(4-bromophenyl)(piperazin-1-yl)acetonitrile
組成式:C12 H14 Br N3
電荷:0
化学式量:280.164 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.01(2S)-(4-bromophenyl)(piperazin-1-yl)acetonitrile
OpenEye OEToolkits2.0.7(2~{S})-2-(4-bromophenyl)-2-piperazin-1-yl-ethanenitrile

化合物記述子(線形表記)

種別プログラムバージョン表記
SMILESACDLabs12.01Brc1ccc(cc1)C(C#N)N1CCNCC1
InChIInChI1.06InChI=1S/C12H14BrN3/c13-11-3-1-10(2-4-11)12(9-14)16-7-5-15-6-8-16/h1-4,12,15H,5-8H2/t12-/m1/s1
InChIKeyInChI1.06XVWJNCXBTLEMBD-GFCCVEGCSA-N
SMILES_CANONICALCACTVS3.385Brc1ccc(cc1)[C@@H](C#N)N2CCNCC2
SMILESCACTVS3.385Brc1ccc(cc1)[CH](C#N)N2CCNCC2
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(ccc1[C@@H](C#N)N2CCNCC2)Br
SMILESOpenEye OEToolkits2.0.7c1cc(ccc1C(C#N)N2CCNCC2)Br

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件を2024-07-10に公開中

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