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RJ3

Summary
Name:4-[2-(3-chlorophenyl)acetamido]isoquinoline-7-carboxylic acid
Formula:C18 H13 Cl N2 O3
Formal charge:0
Formula weight:340.76 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.014-[2-(3-chlorophenyl)acetamido]isoquinoline-7-carboxylic acid
OpenEye OEToolkits2.0.74-[2-(3-chlorophenyl)ethanoylamino]isoquinoline-7-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc1cccc(c1)CC(=O)Nc1cncc2cc(ccc21)C(=O)O
InChIInChI1.06InChI=1S/C18H13ClN2O3/c19-14-3-1-2-11(6-14)7-17(22)21-16-10-20-9-13-8-12(18(23)24)4-5-15(13)16/h1-6,8-10H,7H2,(H,21,22)(H,23,24)
InChIKeyInChI1.06OOJDKYAMUUAETB-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385OC(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1
SMILESCACTVS3.385OC(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2ccc(c3)C(=O)O
SMILESOpenEye OEToolkits2.0.7c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2ccc(c3)C(=O)O

226707

数据于2024-10-30公开中

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