compound 18 [PMID: 18754614]   Click here for help

GtoPdb Ligand ID: 3071

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 32.7
Molecular weight 401.1
XLogP 4.63
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CN1CC(O)(OC2C1CCCC2)c1ccc(cc1)c1ccc(cc1)Br
Isomeric SMILES CN1CC(O)(OC2C1CCCC2)c1ccc(cc1)c1ccc(cc1)Br
InChI InChI=1S/C21H24BrNO2/c1-23-14-21(24,25-20-5-3-2-4-19(20)23)17-10-6-15(7-11-17)16-8-12-18(22)13-9-16/h6-13,19-20,24H,2-5,14H2,1H3
InChI Key CFDRWKHPJHJISG-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[4-(4-bromophenyl)phenyl]-4-methyl-octahydro-2H-1,4-benzoxazin-2-ol
Database Links Click here for help
ChEMBL Ligand CHEMBL524003
GtoPdb PubChem SID 135649691
PubChem CID 25108235
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