8EQ

3-(5-chloranyl-6-ethoxy-2-oxidanylidene-1,3-benzoxazol-3-yl)propanoic acid

Created:	2017-01-31
Last modified:	2017-04-19

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1 entries where 8EQ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	31
Chiral Atom Count	0
Bond Count	32
Aromatic Bond Count	6

2D diagram of 8EQ

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Chemical Component Summary
Name	3-(5-chloranyl-6-ethoxy-2-oxidanylidene-1,3-benzoxazol-3-yl)propanoic acid
Systematic Name (OpenEye OEToolkits)	3-(5-chloranyl-6-ethoxy-2-oxidanylidene-1,3-benzoxazol-3-yl)propanoic acid
Formula	C₁₂ H₁₂ Cl N O₅
Molecular Weight	285.68
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CCOc1cc2OC(=O)N(CCC(O)=O)c2cc1Cl
SMILES	OpenEye OEToolkits	2.0.6	CCOc1cc2c(cc1Cl)N(C(=O)O2)CCC(=O)O
Canonical SMILES	CACTVS	3.385	CCOc1cc2OC(=O)N(CCC(O)=O)c2cc1Cl
Canonical SMILES	OpenEye OEToolkits	2.0.6	CCOc1cc2c(cc1Cl)N(C(=O)O2)CCC(=O)O
InChI	InChI	1.03	InChI=1S/C12H12ClNO5/c1-2-18-9-6-10-8(5-7(9)13)14(12(17)19-10)4-3-11(15)16/h5-6H,2-4H2,1H3,(H,15,16)
InChIKey	InChI	1.03	KPOKXAQERBEAHE-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	118174646
ChEMBL	CHEMBL4072922

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