1-allyl-2-[3-(isopropylamino)propoxy]-9H-xanthen-9-one   Click here for help

GtoPdb Ligand ID: 3135

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 51.47
Molecular weight 351.18
XLogP 6.06
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES C=CCc1c(OCCCNC(C)C)ccc2c1c(=O)c1c(o2)cccc1
Isomeric SMILES C=CCc1c(OCCCNC(C)C)ccc2c1c(=O)c1c(o2)cccc1
InChI InChI=1S/C22H25NO3/c1-4-8-16-18(25-14-7-13-23-15(2)3)11-12-20-21(16)22(24)17-9-5-6-10-19(17)26-20/h4-6,9-12,15,23H,1,7-8,13-14H2,2-3H3
InChI Key NZEPLPVSYIYMMM-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-(prop-2-en-1-yl)-2-{3-[(propan-2-yl)amino]propoxy}-9H-xanthen-9-one
Database Links Click here for help
CAS Registry No. 204061-69-8 (source: Scifinder)
GtoPdb PubChem SID 135649656
PubChem CID 56947004
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