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ACJ

Summary
Name:5-[2-CHLORO-4-(TRIFLUOROMETHYL)PHENOXY]-2-NITROBENZOIC ACID
Formula:C14 H7 Cl F3 N O5
Formal charge:0
Formula weight:361.657 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.045-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid
OpenEye OEToolkits1.5.05-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Clc2cc(ccc2Oc1cc(C(=O)O)c([N+]([O-])=O)cc1)C(F)(F)F
SMILES_CANONICALCACTVS3.341OC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+]([O-])=O
SMILESCACTVS3.341OC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+]([O-])=O
SMILES_CANONICALOpenEye OEToolkits1.5.0c1cc(c(cc1C(F)(F)F)Cl)Oc2ccc(c(c2)C(=O)O)[N+](=O)[O-]
SMILESOpenEye OEToolkits1.5.0c1cc(c(cc1C(F)(F)F)Cl)Oc2ccc(c(c2)C(=O)O)[N+](=O)[O-]
InChIInChI1.03InChI=1S/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21)
InChIKeyInChI1.03NUFNQYOELLVIPL-UHFFFAOYSA-N

219140

PDB entries from 2024-05-01

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