3DV

4-[3-amino-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 Count36
Chiral Atom Count0
Bond Count38
Aromatic Bond Count18
2D diagram of 3DV

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Chemical Component Summary

Name4-[3-amino-6-(3-hydroxyphenyl)pyrazin-2-yl]benzoic acid
Systematic Name (OpenEye OEToolkits)4-[3-azanyl-6-(3-hydroxyphenyl)pyrazin-2-yl]benzoic acid
FormulaC17 H13 N3 O3
Molecular Weight307.303
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)c1ccc(cc1)c2nc(cnc2N)c3cccc(O)c3
SMILESCACTVS3.385Nc1ncc(nc1c2ccc(cc2)C(O)=O)c3cccc(O)c3
SMILESOpenEye OEToolkits1.7.6c1cc(cc(c1)O)c2cnc(c(n2)c3ccc(cc3)C(=O)O)N
Canonical SMILESCACTVS3.385 Nc1ncc(nc1c2ccc(cc2)C(O)=O)c3cccc(O)c3
Canonical SMILESOpenEye OEToolkits1.7.6 c1cc(cc(c1)O)c2cnc(c(n2)c3ccc(cc3)C(=O)O)N
InChIInChI1.03 InChI=1S/C17H13N3O3/c18-16-15(10-4-6-11(7-5-10)17(22)23)20-14(9-19-16)12-2-1-3-13(21)8-12/h1-9,21H,(H2,18,19)(H,22,23)
InChIKeyInChI1.03 SMCZWNHNLRIBBG-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 86290237