QL5

(2,5-dimethylphenyl) pyridine-4-carboxylate

Created:	2020-06-23
Last modified:	2020-07-29

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2 entries where QL5 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	30
Chiral Atom Count	0
Bond Count	31
Aromatic Bond Count	12

2D diagram of QL5

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Chemical Component Summary
Name	(2,5-dimethylphenyl) pyridine-4-carboxylate
Systematic Name (OpenEye OEToolkits)	(2,5-dimethylphenyl) pyridine-4-carboxylate
Formula	C₁₄ H₁₃ N O₂
Molecular Weight	227.259
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Cc1ccc(C)c(OC(=O)c2ccncc2)c1
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(c(c1)OC(=O)c2ccncc2)C
Canonical SMILES	CACTVS	3.385	Cc1ccc(C)c(OC(=O)c2ccncc2)c1
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(c(c1)OC(=O)c2ccncc2)C
InChI	InChI	1.03	InChI=1S/C14H13NO2/c1-10-3-4-11(2)13(9-10)17-14(16)12-5-7-15-8-6-12/h3-9H,1-2H3
InChIKey	InChI	1.03	MMVMRVVLUMIUAF-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	821673
ChEMBL	CHEMBL1456302

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