N-acetyloxyethyl-exo-THPO   Click here for help

GtoPdb Ligand ID: 5420

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 84.59
Molecular weight 254.13
XLogP 1.2
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(=O)OCCCNC1CCCc2c1c(O)no2
Isomeric SMILES CC(=O)OCCCNC1CCCc2c1c(O)no2
InChI InChI=1S/C12H18N2O4/c1-8(15)17-7-3-6-13-9-4-2-5-10-11(9)12(16)14-18-10/h9,13H,2-7H2,1H3,(H,14,16)
InChI Key BQHOBAROVZNICB-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[(3-hydroxy-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl)amino]propyl acetate
Database Links Click here for help
GtoPdb PubChem SID 178102073
PubChem CID 73755118
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