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VX1

Summary
Name:4-[3-(4-chlorophenyl)-2,1-benzisoxazol-5-yl]pyrimidin-2-amine
Formula:C17 H11 Cl N4 O
Formal charge:0
Formula weight:322.748 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.044-[3-(4-chlorophenyl)-2,1-benzisoxazol-5-yl]pyrimidin-2-amine
OpenEye OEToolkits1.5.04-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-amine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Clc4ccc(c1onc2ccc(cc12)c3nc(ncc3)N)cc4
SMILES_CANONICALCACTVS3.341Nc1nccc(n1)c2ccc3noc(c4ccc(Cl)cc4)c3c2
SMILESCACTVS3.341Nc1nccc(n1)c2ccc3noc(c4ccc(Cl)cc4)c3c2
SMILES_CANONICALOpenEye OEToolkits1.5.0c1cc(ccc1c2c3cc(ccc3no2)c4ccnc(n4)N)Cl
SMILESOpenEye OEToolkits1.5.0c1cc(ccc1c2c3cc(ccc3no2)c4ccnc(n4)N)Cl
InChIInChI1.03InChI=1S/C17H11ClN4O/c18-12-4-1-10(2-5-12)16-13-9-11(3-6-15(13)22-23-16)14-7-8-20-17(19)21-14/h1-9H,(H2,19,20,21)
InChIKeyInChI1.03AQVFETGXIRKVAQ-UHFFFAOYSA-N

223166

数据于2024-07-31公开中

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