5DN

2-(3-bromophenyl)-8-fluoroquinoline-4-carboxylic acid

Created:	2015-09-10
Last modified:	2016-07-20

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4 entries where 5DN is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	30
Chiral Atom Count	0
Bond Count	32
Aromatic Bond Count	17

2D diagram of 5DN

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Chemical Component Summary
Name	2-(3-bromophenyl)-8-fluoroquinoline-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)	2-(3-bromophenyl)-8-fluoranyl-quinoline-4-carboxylic acid
Formula	C₁₆ H₉ Br F N O₂
Molecular Weight	346.151
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC(c1c3c(nc(c1)c2cc(ccc2)Br)c(F)ccc3)=O
SMILES	CACTVS	3.385	OC(=O)c1cc(nc2c(F)cccc12)c3cccc(Br)c3
SMILES	OpenEye OEToolkits	1.9.2	c1cc(cc(c1)Br)c2cc(c3cccc(c3n2)F)C(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)c1cc(nc2c(F)cccc12)c3cccc(Br)c3
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1cc(cc(c1)Br)c2cc(c3cccc(c3n2)F)C(=O)O
InChI	InChI	1.03	InChI=1S/C16H9BrFNO2/c17-10-4-1-3-9(7-10)14-8-12(16(20)21)11-5-2-6-13(18)15(11)19-14/h1-8H,(H,20,21)
InChIKey	InChI	1.03	AONAJNHHHRKZDU-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	80043125

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