EWD

2-phenoxy-5-(1H-pyrazol-4-yl)benzoic acid

Created:	2018-02-06
Last modified:	2018-04-04

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1 entries where EWD 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	17

2D diagram of EWD

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Chemical Component Summary
Name	2-phenoxy-5-(1H-pyrazol-4-yl)benzoic acid
Systematic Name (OpenEye OEToolkits)	2-phenoxy-5-(1~{H}-pyrazol-4-yl)benzoic acid
Formula	C₁₆ H₁₂ N₂ O₃
Molecular Weight	280.278
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(cc(c(cc1)Oc2ccccc2)C(O)=O)c3cnnc3
SMILES	CACTVS	3.385	OC(=O)c1cc(ccc1Oc2ccccc2)c3c[nH]nc3
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)Oc2ccc(cc2C(=O)O)c3c[nH]nc3
Canonical SMILES	CACTVS	3.385	OC(=O)c1cc(ccc1Oc2ccccc2)c3c[nH]nc3
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)Oc2ccc(cc2C(=O)O)c3c[nH]nc3
InChI	InChI	1.03	InChI=1S/C16H12N2O3/c19-16(20)14-8-11(12-9-17-18-10-12)6-7-15(14)21-13-4-2-1-3-5-13/h1-10H,(H,17,18)(H,19,20)
InChIKey	InChI	1.03	GTIPHUDSAYUQQM-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	132473014

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