Molecule

ID:105164

General Information
Structure
MolImage
Molecular Formula
C₂₅H₃₆O₅
Molecular Mass
416.55034
Exact Mass
416.25627425
Charge
0
InChI
InChI=1S/C25H36O5/c1-16(10-12-20-17(2)8-6-14-25(20,3)4)7-5-9-18-11-13-21(29-23(18)27)19-15-22(26)30-24(19)28/h7,11,15,21,23-24,27-28H,5-6,8-10,12-14H2,1-4H3
InChIKey
FGJIDQWRRLDGDB-UHFFFAOYSA-N
Canonic Smiles
C/C(=C\CCC1=CCC(OC1O)C1=CC(=O)OC1O)/CCC1=C(C)CCCC1(C)C
Isomeric Smiles
C/C(=C\CCC1=CCC(OC1O)C1=CC(=O)OC1O)/CCC1=C(C)CCCC1(C)C
Calculated Properties
JChem
Acid pKa
5.449862
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
4.609973
LogD (pH = 7.4)
2.994391
Log P
4.936632
Molar Refractivity
119.4826
Polarizability
46.31746
Polar Surface Area
75.99
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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