Molecule

ID:128461

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₆O₃
Molecular Mass
326.42934
Exact Mass
326.18819469
Charge
0
InChI
InChI=1S/C21H26O3/c1-4-21(23)10-9-17-16-7-5-13-11-14(22)6-8-15(13)19(16)18(24-3)12-20(17,21)2/h1,6,8,11,16-19,22-23H,5,7,9-10,12H2,2-3H3
InChIKey
MTMZZIPTQITGCY-UHFFFAOYSA-N
Canonic Smiles
COC1CC2(C)C(C3C1c1ccc(cc1CC3)O)CCC2(O)C#C
Isomeric Smiles
COC1CC2(C)C(CCC2(O)C#C)C2CCc3cc(O)ccc3C12
Calculated Properties
JChem
Acid pKa
10.210306
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.2317064
LogD (pH = 7.4)
3.231047
Log P
3.2317147
Molar Refractivity
93.7182
Polarizability
36.42399
Polar Surface Area
49.69
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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