HRR

5-((2-cyclopropylbenzyl)amino)pyridine-2,4-dicarboxylic acid

Created:	2021-01-29
Last modified:	2022-02-02

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1 entries where HRR is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	39
Chiral Atom Count	0
Bond Count	41
Aromatic Bond Count	12

2D diagram of HRR

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Chemical Component Summary
Name	5-((2-cyclopropylbenzyl)amino)pyridine-2,4-dicarboxylic acid
Systematic Name (OpenEye OEToolkits)	5-[(2-cyclopropylphenyl)methylamino]pyridine-2,4-dicarboxylic acid
Formula	C₁₇ H₁₆ N₂ O₄
Molecular Weight	312.32
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OC(=O)c1cc(C(O)=O)c(NCc2ccccc2C3CC3)cn1
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)CNc2cnc(cc2C(=O)O)C(=O)O)C3CC3
Canonical SMILES	CACTVS	3.385	OC(=O)c1cc(C(O)=O)c(NCc2ccccc2C3CC3)cn1
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)CNc2cnc(cc2C(=O)O)C(=O)O)C3CC3
InChI	InChI	1.03	InChI=1S/C17H16N2O4/c20-16(21)13-7-14(17(22)23)19-9-15(13)18-8-11-3-1-2-4-12(11)10-5-6-10/h1-4,7,9-10,18H,5-6,8H2,(H,20,21)(H,22,23)
InChIKey	InChI	1.03	JUYCLGIITHNPEH-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	162423078

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