LD9

[6-(phenylamino)-1-benzofuran-3-yl]acetic acid

Created:	2019-07-02
Last modified:	2019-11-06

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1 entries where LD9 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	33
Chiral Atom Count	0
Bond Count	35
Aromatic Bond Count	16

2D diagram of LD9

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Chemical Component Summary
Name	[6-(phenylamino)-1-benzofuran-3-yl]acetic acid
Systematic Name (OpenEye OEToolkits)	2-(6-phenylazanyl-1-benzofuran-3-yl)ethanoic acid
Formula	C₁₆ H₁₃ N O₃
Molecular Weight	267.279
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(O)(Cc2coc3cc(Nc1ccccc1)ccc23)=O
SMILES	CACTVS	3.385	OC(=O)Cc1coc2cc(Nc3ccccc3)ccc12
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)Nc2ccc3c(c2)occ3CC(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)Cc1coc2cc(Nc3ccccc3)ccc12
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)Nc2ccc3c(c2)occ3CC(=O)O
InChI	InChI	1.03	InChI=1S/C16H13NO3/c18-16(19)8-11-10-20-15-9-13(6-7-14(11)15)17-12-4-2-1-3-5-12/h1-7,9-10,17H,8H2,(H,18,19)
InChIKey	InChI	1.03	OMQCVWMJZNPZAM-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	139592520

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