Molecule

ID:127896

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₀O₅
Molecular Mass
362.4599
Exact Mass
362.20932406
Charge
0
InChI
InChI=1S/C21H30O5/c1-12(2)7-9-15-19(24)18(16(22)11-14(5)6)20(25)21(15,26)17(23)10-8-13(3)4/h7-8,14-15,25-26H,9-11H2,1-6H3
InChIKey
QARXXMMQVDCYGZ-UHFFFAOYSA-N
Canonic Smiles
CC(CC(=O)C1=C(O)C(C(C1=O)CC=C(C)C)(O)C(=O)CC=C(C)C)C
Isomeric Smiles
O=C(C1(O)C(=C(C(=O)C1CC=C(C)C)C(=O)CC(C)C)O)CC=C(C)C
Calculated Properties
JChem
Acid pKa
0.5622788
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.39685982
LogD (pH = 7.4)
0.38042325
Log P
3.9096916
Molar Refractivity
104.0745
Polarizability
39.41687
Polar Surface Area
91.67
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation