53E

2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

Created:	2015-07-21
Last modified:	2015-09-09

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2 entries where 53E is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	21
Chiral Atom Count	0
Bond Count	22
Aromatic Bond Count	6

2D diagram of 53E

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Chemical Component Summary
Name	2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
Systematic Name (OpenEye OEToolkits)	2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
Formula	C₉ H₈ O₄
Molecular Weight	180.157
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1Oc2c(OC1)c(C(O)=O)ccc2
SMILES	CACTVS	3.385	OC(=O)c1cccc2OCCOc12
SMILES	OpenEye OEToolkits	1.9.2	c1cc(c2c(c1)OCCO2)C(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)c1cccc2OCCOc12
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1cc(c2c(c1)OCCO2)C(=O)O
InChI	InChI	1.03	InChI=1S/C9H8O4/c10-9(11)6-2-1-3-7-8(6)13-5-4-12-7/h1-3H,4-5H2,(H,10,11)
InChIKey	InChI	1.03	VCLSWKVAHAJSFL-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	78184

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