HR9

5-(4-phenylbutylamino)pyridine-2,4-dicarboxylic acid

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

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1 entries where HR9 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	41
Chiral Atom Count	0
Bond Count	42
Aromatic Bond Count	12

2D diagram of HR9

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Chemical Component Summary
Name	5-(4-phenylbutylamino)pyridine-2,4-dicarboxylic acid
Systematic Name (OpenEye OEToolkits)	5-(4-phenylbutylamino)pyridine-2,4-dicarboxylic acid
Formula	C₁₇ H₁₈ N₂ O₄
Molecular Weight	314.336
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OC(=O)c1cc(C(O)=O)c(NCCCCc2ccccc2)cn1
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CCCCNc2cnc(cc2C(=O)O)C(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)c1cc(C(O)=O)c(NCCCCc2ccccc2)cn1
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CCCCNc2cnc(cc2C(=O)O)C(=O)O
InChI	InChI	1.03	InChI=1S/C17H18N2O4/c20-16(21)13-10-14(17(22)23)19-11-15(13)18-9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,10-11,18H,4-5,8-9H2,(H,20,21)(H,22,23)
InChIKey	InChI	1.03	QFSOXITYRWOMFC-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	162423075

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