5V0

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

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

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1 entries where 5V0 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	29
Chiral Atom Count	0
Bond Count	30
Aromatic Bond Count	11

2D diagram of 5V0

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Chemical Component Summary
Name	2-[(furan-2-ylmethylamino)methyl]pyridine-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)	2-[(furan-2-ylmethylamino)methyl]pyridine-4-carboxylic acid
Formula	C₁₂ H₁₂ N₂ O₃
Molecular Weight	232.235
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OC(=O)c1ccnc(CNCc2occc2)c1
SMILES	OpenEye OEToolkits	2.0.4	c1cc(oc1)CNCc2cc(ccn2)C(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)c1ccnc(CNCc2occc2)c1
Canonical SMILES	OpenEye OEToolkits	2.0.4	c1cc(oc1)CNCc2cc(ccn2)C(=O)O
InChI	InChI	1.03	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)
InChIKey	InChI	1.03	WAXTXDDUSDCZNA-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	73670714
ChEMBL	CHEMBL3775994

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