Molecule

ID:59868

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₈O₅
Molecular Mass
302.32182
Exact Mass
302.11542368
Charge
0
InChI
InChI=1S/C17H18O5/c1-9-7-13(21-10(2)16(18)19)15-11-5-3-4-6-12(11)17(20)22-14(15)8-9/h7-8,10H,3-6H2,1-2H3,(H,18,19)
InChIKey
OSMQHNUQCQAYSP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Oc1cc(C)cc2c1c1CCCCc1c(=O)o2)C
Isomeric Smiles
c12c3c(oc(=O)c1CCCC2)cc(cc3OC(C(=O)O)C)C
Calculated Properties
JChem
Acid pKa
3.52769
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.3411754
LogD (pH = 7.4)
-0.060715925
Log P
3.3062139
Molar Refractivity
79.6704
Polarizability
30.847439
Polar Surface Area
72.83
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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