Molecule

ID:106147

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₈O₂
Molecular Mass
312.44582
Exact Mass
312.20893014
Charge
0
InChI
InChI=1S/C21H28O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,17-19,23H,5-12H2,2-3H3
InChIKey
WZDGZWOAQTVYBX-UHFFFAOYSA-N
Canonic Smiles
C#CC1(O)CCC2C1(C)CCC1C2C(C)CC2=C1CCC(=O)C2
Isomeric Smiles
CC1CC2=C(CCC(=O)C2)C2CCC3(C)C(CCC3(O)C#C)C12
Calculated Properties
JChem
Acid pKa
16.26591
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.1008441
LogD (pH = 7.4)
3.1008441
Log P
3.1008441
Molar Refractivity
91.7298
Polarizability
35.84699
Polar Surface Area
37.3
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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