T-0509   Click here for help

GtoPdb Ligand ID: 533

Synonyms: RP333
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 4
Rotatable bonds 8
Topological polar surface area 91.18
Molecular weight 333.16
XLogP 1.98
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc(CCNCC(c2ccc(c(c2)O)O)O)ccc1OC
Isomeric SMILES COc1cc(CCNCC(c2ccc(c(c2)O)O)O)ccc1OC
InChI InChI=1S/C18H23NO5/c1-23-17-6-3-12(9-18(17)24-2)7-8-19-11-16(22)13-4-5-14(20)15(21)10-13/h3-6,9-10,16,19-22H,7-8,11H2,1-2H3
InChI Key DIPGFXJERHNAQQ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxyethyl]benzene-1,2-diol
Synonyms Click here for help
RP333
Database Links Click here for help
GtoPdb PubChem SID 135651221
PubChem CID 173382
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