5V0

2-[(furan-2-ylmethylamino)methyl]pyridine-4-carboxylic acid

Created:2015-12-04
Last modified:  2015-12-16

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Chemical Details

Formal Charge0
Atom Count29
Chiral Atom Count0
Bond Count30
Aromatic Bond Count11
2D diagram of 5V0

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Chemical Component Summary

Name2-[(furan-2-ylmethylamino)methyl]pyridine-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)2-[(furan-2-ylmethylamino)methyl]pyridine-4-carboxylic acid
FormulaC12 H12 N2 O3
Molecular Weight232.235
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385OC(=O)c1ccnc(CNCc2occc2)c1
SMILESOpenEye OEToolkits2.0.4c1cc(oc1)CNCc2cc(ccn2)C(=O)O
Canonical SMILESCACTVS3.385 OC(=O)c1ccnc(CNCc2occc2)c1
Canonical SMILESOpenEye OEToolkits2.0.4 c1cc(oc1)CNCc2cc(ccn2)C(=O)O
InChIInChI1.03 InChI=1S/C12H12N2O3/c15-12(16)9-3-4-14-10(6-9)7-13-8-11-2-1-5-17-11/h1-6,13H,7-8H2,(H,15,16)
InChIKeyInChI1.03 WAXTXDDUSDCZNA-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 73670714
ChEMBL CHEMBL3775994