W81

(5R,6R)-6-azaniumyl-5-ethoxycyclohexa-1,3-diene-1-carboxylate

Created:	2016-03-24
Last modified:	2017-03-29

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1 entries where W81 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	26
Chiral Atom Count	2
Bond Count	26
Aromatic Bond Count	0

2D diagram of W81

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Chemical Component Summary
Name	(5R,6R)-6-azaniumyl-5-ethoxycyclohexa-1,3-diene-1-carboxylate
Systematic Name (OpenEye OEToolkits)	(5R,6R)-6-azaniumyl-5-ethoxy-cyclohexa-1,3-diene-1-carboxylate
Formula	C₉ H₁₃ N O₃
Molecular Weight	183.204
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(OC1C=CC=C(C(=O)[O-])C1[NH3+])C
SMILES	CACTVS	3.385	CCO[CH]1C=CC=C([CH]1[NH3+])C([O-])=O
SMILES	OpenEye OEToolkits	1.7.6	CCOC1C=CC=C(C1[NH3+])C(=O)[O-]
Canonical SMILES	CACTVS	3.385	CCO[C@@H]1C=CC=C([C@H]1[NH3+])C([O-])=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	CCO[C@@H]1C=CC=C([C@H]1[NH3+])C(=O)[O-]
InChI	InChI	1.03	InChI=1S/C9H13NO3/c1-2-13-7-5-3-4-6(8(7)10)9(11)12/h3-5,7-8H,2,10H2,1H3,(H,11,12)/t7-,8-/m1/s1
InChIKey	InChI	1.03	UOFNVIJXMFQHDJ-HTQZYQBOSA-N

Related Resource References

Resource Name	Reference
PubChem	137350135, 124222727

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