Molecule

ID:104974

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₆O₃
Molecular Mass
314.41864
Exact Mass
314.18819469
Charge
0
InChI
InChI=1S/C20H26O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h4,6,11,16-19,22H,3,5,7-10H2,1-2H3
InChIKey
QAHOQNJVHDHYRN-UHFFFAOYSA-N
Canonic Smiles
CC(=O)OC1CCC2C1(C)CCC1C2CCc2c1ccc(c2)O
Isomeric Smiles
CC(=O)OC1CCC2C3CCc4cc(O)ccc4C3CCC12C
Calculated Properties
JChem
Acid pKa
10.327061
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.18662
LogD (pH = 7.4)
4.186116
Log P
4.186627
Molar Refractivity
89.0562
Polarizability
35.134354
Polar Surface Area
46.53
Rotatable Bonds
2
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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