compound 9 [PMID: 18754614]   Click here for help

GtoPdb Ligand ID: 3072

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 1
Rotatable bonds 2
Topological polar surface area 60.94
Molecular weight 407.06
XLogP 3.31
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CN1CC(O)(OC2C1CCCC2)c1ccc(cc1)c1ccc(s1)Br
Isomeric SMILES CN1CC(O)(OC2C1CCCC2)c1ccc(cc1)c1ccc(s1)Br
InChI InChI=1S/C19H22BrNO2S/c1-21-12-19(22,23-16-5-3-2-4-15(16)21)14-8-6-13(7-9-14)17-10-11-18(20)24-17/h6-11,15-16,22H,2-5,12H2,1H3
InChI Key GFRMFVSDSQREBC-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[4-(5-bromothiophen-2-yl)phenyl]-4-methyl-octahydro-2H-1,4-benzoxazin-2-ol
Database Links Click here for help
ChEMBL Ligand CHEMBL516943
GtoPdb PubChem SID 135649692
PubChem CID 25147760
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