
 SCHEMBL6114888

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M  END

>  <Chemical Name>
SCHEMBL6114888

>  <PubChem CID>
50914245

>  <Formula>
C25H30BrNO5

>  <Molecular Weight>
504.421000

>  <IUPAC Name>
6-[2-[4-[[4-bromo-3-(2-hydroxyethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-3-hydroxy-2,3-dihydrochromen-4-one

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCC1CC2=CC(=C(C=C2)Br)OCCO)CCC3=CC4=C(C=C3)OCC(C4=O)O

>  <Isomeric SMILES>
C1CN(CCC1CC2=CC(=C(C=C2)Br)OCCO)CCC3=CC4=C(C=C3)OCC(C4=O)O

>  <InChI Std. ID>
InChI=1S/C25H30BrNO5/c26-21-3-1-19(15-24(21)31-12-11-28)13-18-6-9-27(10-7-18)8-5-17-2-4-23-20(14-17)25(30)22(29)16-32-23/h1-4,14-15,18,22,28-29H,5-13,16H2

>  <InChI Key>
ACJLTODAAAIJTN-UHFFFAOYSA-N

