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1FO

Summary
Name:6-[4-(3-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
Formula:C17 H12 F N O5
Formal charge:0
Formula weight:329.279 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2Z,5E)-6-[4-(3-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
OpenEye OEToolkits1.7.66-[4-(3-fluorophenyl)carbonyl-1H-pyrrol-2-yl]-2-oxidanyl-4-oxidanylidene-hexa-2,5-dienoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(c1cc(/C=C/C(=O)\C=C(/O)C(=O)O)nc1)c2cccc(F)c2
InChIInChI1.03InChI=1S/C17H12FNO5/c18-12-3-1-2-10(6-12)16(22)11-7-13(19-9-11)4-5-14(20)8-15(21)17(23)24/h1-9,19,21H,(H,23,24)/b5-4+,15-8-
InChIKeyInChI1.03WQEAOCAOIXLGFY-OQLOTXMNSA-N
SMILES_CANONICALCACTVS3.370OC(=O)C(/O)=C/C(=O)\C=C\c1[nH]cc(c1)C(=O)c2cccc(F)c2
SMILESCACTVS3.370OC(=O)C(O)=CC(=O)C=Cc1[nH]cc(c1)C(=O)c2cccc(F)c2
SMILES_CANONICALOpenEye OEToolkits1.7.6c1cc(cc(c1)F)C(=O)c2cc([nH]c2)C=CC(=O)C=C(C(=O)O)O
SMILESOpenEye OEToolkits1.7.6c1cc(cc(c1)F)C(=O)c2cc([nH]c2)C=CC(=O)C=C(C(=O)O)O

227111

数据于2024-11-06公开中

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