JGP

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Summary

Name:(azepan-1-yl)(2H-1,3-benzodioxol-5-yl)methanone
Formula:C14 H17 N O3
Formal charge:0
Molecular weight:247.29 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(azepan-1-yl)(2H-1,3-benzodioxol-5-yl)methanone
OpenEye OEToolkits2.0.6azepan-1-yl(1,3-benzodioxol-5-yl)methanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C1N(CCCCC1)C(c3ccc2OCOc2c3)=O
InChIInChI1.03InChI=1S/C14H17NO3/c16-14(15-7-3-1-2-4-8-15)11-5-6-12-13(9-11)18-10-17-12/h5-6,9H,1-4,7-8,10H2
InChIKeyInChI1.03ABPXISKFLMGPJG-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385O=C(N1CCCCCC1)c2ccc3OCOc3c2
SMILESCACTVS3.385O=C(N1CCCCCC1)c2ccc3OCOc3c2
SMILES_CANONICALOpenEye OEToolkits2.0.6c1cc2c(cc1C(=O)N3CCCCCC3)OCO2
SMILESOpenEye OEToolkits2.0.6c1cc2c(cc1C(=O)N3CCCCCC3)OCO2
170172
PDB entries from 2020-10-21