MH5

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Summary

Name:3-[(5-methylthiophen-2-yl)methylamino]benzoic acid
Formula:C13 H13 N O2 S
Formal charge:0
Molecular weight:247.313 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.73-[(5-methylthiophen-2-yl)methylamino]benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C13H13NO2S/c1-9-5-6-12(17-9)8-14-11-4-2-3-10(7-11)13(15)16/h2-7,14H,8H2,1H3,(H,15,16)
InChIKeyInChI1.03PMNTXRWWXFDZFS-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1sc(CNc2cccc(c2)C(O)=O)cc1
SMILESCACTVS3.385Cc1sc(CNc2cccc(c2)C(O)=O)cc1
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1ccc(s1)CNc2cccc(c2)C(=O)O
SMILESOpenEye OEToolkits2.0.7Cc1ccc(s1)CNc2cccc(c2)C(=O)O