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Summary Geometry Related PDB entries

9W7

Summary

Name:	2-(2-chloro-4-nitrophenoxy)-5-ethyl-4-fluorophenol
Formula:	C14 H11 Cl F N O4
Formal charge:	0
Formula weight:	311.693 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(2-chloro-4-nitrophenoxy)-5-ethyl-4-fluorophenol
OpenEye OEToolkits	1.7.6	2-(2-chloranyl-4-nitro-phenoxy)-5-ethyl-4-fluoranyl-phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc2cc(ccc2Oc1cc(F)c(cc1O)CC)[N+]([O-])=O
InChI	InChI	1.03	InChI=1S/C14H11ClFNO4/c1-2-8-5-12(18)14(7-11(8)16)21-13-4-3-9(17(19)20)6-10(13)15/h3-7,18H,2H2,1H3
InChIKey	InChI	1.03	RGNGXGXBSAFDJR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCc1cc(O)c(Oc2ccc(cc2Cl)[N+]([O-])=O)cc1F
SMILES	CACTVS	3.385	CCc1cc(O)c(Oc2ccc(cc2Cl)[N+]([O-])=O)cc1F
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CCc1cc(c(cc1F)Oc2ccc(cc2Cl)[N+](=O)[O-])O
SMILES	OpenEye OEToolkits	1.7.6	CCc1cc(c(cc1F)Oc2ccc(cc2Cl)[N+](=O)[O-])O

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