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GtoPdb Ligand ID: 3524

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 66.49
Molecular weight 350.17
XLogP 2.13
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(Nc1ccccc1)Nc1cnc2c(c1)CC1(O2)CN2CCC1CC2
Isomeric SMILES O=C(Nc1ccccc1)Nc1cnc2c(c1)C[C@]1(O2)CN2CC[C@H]1CC2
InChI InChI=1S/C20H22N4O2/c25-19(22-16-4-2-1-3-5-16)23-17-10-14-11-20(26-18(14)21-12-17)13-24-8-6-15(20)7-9-24/h1-5,10,12,15H,6-9,11,13H2,(H2,22,23,25)/t20-/m0/s1
InChI Key BUOWEYLLAFLKCW-FQEVSTJZSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-phenyl-3-[(3R)-spiro[1-azabicyclo[2.2.2]octane-3,2'-3H-furo[2,3-b]pyridine]-5'-yl]urea
Database Links Click here for help
GtoPdb PubChem SID 178100504
PubChem CID 73755058
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