4K8

isoquinoline-3-carboxylic acid

Created:2015-03-26
Last modified:  2015-04-22

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Chemical Details

Formal Charge0
Atom Count20
Chiral Atom Count0
Bond Count21
Aromatic Bond Count11
2D diagram of 4K8

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Chemical Component Summary

Nameisoquinoline-3-carboxylic acid
Systematic Name (OpenEye OEToolkits)isoquinoline-3-carboxylic acid
FormulaC10 H7 N O2
Molecular Weight173.168
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c2c1c(cc(C(O)=O)nc1)ccc2
SMILESCACTVS3.385OC(=O)c1cc2ccccc2cn1
SMILESOpenEye OEToolkits1.9.2c1ccc2cnc(cc2c1)C(=O)O
Canonical SMILESCACTVS3.385 OC(=O)c1cc2ccccc2cn1
Canonical SMILESOpenEye OEToolkits1.9.2 c1ccc2cnc(cc2c1)C(=O)O
InChIInChI1.03 InChI=1S/C10H7NO2/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h1-6H,(H,12,13)
InChIKeyInChI1.03 KVMMIDQDXZOPAB-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 124656
ChEMBL CHEMBL1728638