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C18

Summary
Name:7-[(3-CHLOROBENZYL)OXY]-4-[(METHYLAMINO)METHYL]-2H-CHROMEN-2-ONE
Formula:C18 H16 Cl N O3
Formal charge:0
Formula weight:329.778 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.047-[(3-chlorobenzyl)oxy]-4-[(methylamino)methyl]-2H-chromen-2-one
OpenEye OEToolkits1.5.07-[(3-chlorophenyl)methoxy]-4-(methylaminomethyl)chromen-2-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Clc1cccc(c1)COc3ccc2c(OC(=O)C=C2CNC)c3
SMILES_CANONICALCACTVS3.341CNCC1=CC(=O)Oc2cc(OCc3cccc(Cl)c3)ccc12
SMILESCACTVS3.341CNCC1=CC(=O)Oc2cc(OCc3cccc(Cl)c3)ccc12
SMILES_CANONICALOpenEye OEToolkits1.5.0CNCC1=CC(=O)Oc2c1ccc(c2)OCc3cccc(c3)Cl
SMILESOpenEye OEToolkits1.5.0CNCC1=CC(=O)Oc2c1ccc(c2)OCc3cccc(c3)Cl
InChIInChI1.03InChI=1S/C18H16ClNO3/c1-20-10-13-8-18(21)23-17-9-15(5-6-16(13)17)22-11-12-3-2-4-14(19)7-12/h2-9,20H,10-11H2,1H3
InChIKeyInChI1.03JMGUSOLCNQVZCT-UHFFFAOYSA-N

218500

PDB entries from 2024-04-17

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