CGP 12177   Click here for help

GtoPdb Ligand ID: 532

Synonyms: CGP 12177A | CGP12177A
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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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
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Canonical SMILES OC(COc1cccc2c1[nH]c(=O)[nH]2)CNC(C)(C)C
Isomeric SMILES OC(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)
InChI Key UMQUQWCJKFOUGV-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[3-(tert-butylamino)-2-hydroxypropoxy]-1,3-dihydrobenzimidazol-2-one
Synonyms Click here for help
CGP 12177A | CGP12177A
Database Links Click here for help
CAS Registry No. 81047-99-6 (source: Scifinder)
ChEBI CHEBI:73288
ChEMBL Ligand CHEMBL420746
GtoPdb PubChem SID 135650065
PubChem CID 2687
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