[3H](-)CGP 12177   

GtoPdb Ligand ID: 531

   
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 4
Rotatable bonds 6
Topological polar surface area 90.14
Molecular weight 279.16
XLogP 0.62
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OC(COc1cccc2c1[nH]c(=O)[nH]2)CNC(C)(C)C
Isomeric SMILES O[C@H](COc1cccc2c1[nH]c(=O)[nH]2)CNC(C)(C)C
InChI InChI=1S/C14H21N3O3/c1-14(2,3)15-7-9(18)8-20-11-6-4-5-10-12(11)17-13(19)16-10/h4-6,9,15,18H,7-8H2,1-3H3,(H2,16,17,19)/t9-/m0/s1
InChI Key UMQUQWCJKFOUGV-VIFPVBQESA-N
Classification
Compound class Synthetic organic
IUPAC Name
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-1,3-dihydrobenzimidazol-2-one
Database Links
ChEMBL Ligand CHEMBL36060
GtoPdb PubChem SID 135651142
PubChem CID 6603756
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