QNA

(1~{a}~{R},7~{b}~{S})-5-fluoranyl-2,2-bis(oxidanyl)-1~{a},7~{b}-dihydro-1~{H}-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid

Created:	2019-11-24
Last modified:	2020-03-25

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3 entries where QNA is found as a standalone ligand

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Chemical Details
Formal Charge	-1
Atom Count	26
Chiral Atom Count	2
Bond Count	28
Aromatic Bond Count	6

2D diagram of QNA

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Chemical Component Summary
Name	(1~{a}~{R},7~{b}~{S})-5-fluoranyl-2,2-bis(oxidanyl)-1~{a},7~{b}-dihydro-1~{H}-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)	(2~{S},4~{R})-9-fluoranyl-5,5-bis(oxidanyl)-6-oxa-5-boranuidatricyclo[5.4.0.0^{2,4}]undeca-1(11),7,9-triene-8-carboxylic acid
Formula	C₁₀ H₉ B F O₅
Molecular Weight	238.985
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OC(=O)c1c(F)ccc2[CH]3C[CH]3[B-](O)(O)Oc12
SMILES	OpenEye OEToolkits	2.0.7	[B-]1(C2CC2c3ccc(c(c3O1)C(=O)O)F)(O)O
Canonical SMILES	CACTVS	3.385	OC(=O)c1c(F)ccc2[C@H]3C[C@H]3[B-](O)(O)Oc12
Canonical SMILES	OpenEye OEToolkits	2.0.7	[B-]1([C@@H]2C[C@@H]2c3ccc(c(c3O1)C(=O)O)F)(O)O
InChI	InChI	1.03	InChI=1S/C10H9BFO5/c12-7-2-1-4-5-3-6(5)11(15,16)17-9(4)8(7)10(13)14/h1-2,5-6,15-16H,3H2,(H,13,14)/q-1/t5-,6-/m1/s1
InChIKey	InChI	1.03	RYSXSDTTWIWNFW-PHDIDXHHSA-N

Related Resource References

Resource Name	Reference
PubChem	140830488

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