hexestrol   Click here for help

GtoPdb Ligand ID: 2823

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 0
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 40.46
Molecular weight 270.16
XLogP 5.7
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCC(C(c1ccc(cc1)O)CC)c1ccc(cc1)O
Isomeric SMILES CCC(C(c1ccc(cc1)O)CC)c1ccc(cc1)O
InChI InChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3
InChI Key PBBGSZCBWVPOOL-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[4-(4-hydroxyphenyl)hexan-3-yl]phenol
International Nonproprietary Names Click here for help
INN number INN
2074 hexestrol
Database Links Click here for help
CAS Registry No. 5635-50-7 (source: Scifinder)
ChEMBL Ligand CHEMBL6615
GtoPdb PubChem SID 135650348
PubChem CID 3606
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