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W90

Summary
Name:5-(3,5-dichloroanilino)-3,3-dimethyl-5-oxopentanoic acid
Formula:C13 H15 Cl2 N O3
Formal charge:0
Formula weight:304.169 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.015-(3,5-dichloroanilino)-3,3-dimethyl-5-oxopentanoic acid
OpenEye OEToolkits2.0.75-[[3,5-bis(chloranyl)phenyl]amino]-3,3-dimethyl-5-oxidanylidene-pentanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc1cc(NC(=O)CC(C)(C)CC(=O)O)cc(Cl)c1
InChIInChI1.06InChI=1S/C13H15Cl2NO3/c1-13(2,7-12(18)19)6-11(17)16-10-4-8(14)3-9(15)5-10/h3-5H,6-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyInChI1.06RHQOVBPVXKPJBH-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC(C)(CC(O)=O)CC(=O)Nc1cc(Cl)cc(Cl)c1
SMILESCACTVS3.385CC(C)(CC(O)=O)CC(=O)Nc1cc(Cl)cc(Cl)c1
SMILES_CANONICALOpenEye OEToolkits2.0.7CC(C)(CC(=O)Nc1cc(cc(c1)Cl)Cl)CC(=O)O
SMILESOpenEye OEToolkits2.0.7CC(C)(CC(=O)Nc1cc(cc(c1)Cl)Cl)CC(=O)O

222415

數據於2024-07-10公開中

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