3DL

4-[6-(3-hydroxyphenyl)pyrazin-2-yl]benzoic acid

Created:2014-07-30
Last modified:  2014-12-17

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Chemical Details

Formal Charge0
Atom Count34
Chiral Atom Count0
Bond Count36
Aromatic Bond Count18
2D diagram of 3DL

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Chemical Component Summary

Name4-[6-(3-hydroxyphenyl)pyrazin-2-yl]benzoic acid
Systematic Name (OpenEye OEToolkits)4-[6-(3-hydroxyphenyl)pyrazin-2-yl]benzoic acid
FormulaC17 H12 N2 O3
Molecular Weight292.289
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)c3ccc(c2nc(c1cc(O)ccc1)cnc2)cc3
SMILESCACTVS3.385Oc1cccc(c1)c2cncc(n2)c3ccc(cc3)C(O)=O
SMILESOpenEye OEToolkits1.7.6c1cc(cc(c1)O)c2cncc(n2)c3ccc(cc3)C(=O)O
Canonical SMILESCACTVS3.385 Oc1cccc(c1)c2cncc(n2)c3ccc(cc3)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 c1cc(cc(c1)O)c2cncc(n2)c3ccc(cc3)C(=O)O
InChIInChI1.03 InChI=1S/C17H12N2O3/c20-14-3-1-2-13(8-14)16-10-18-9-15(19-16)11-4-6-12(7-5-11)17(21)22/h1-10,20H,(H,21,22)
InChIKeyInChI1.03 RUXBJTDGOHITBG-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 86290236
ChEMBL CHEMBL3359881