Molecule

ID:13640

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆O₄
Molecular Mass
236.26374
Exact Mass
236.10485899
Charge
0
InChI
InChI=1S/C13H16O4/c1-13(2,3)8-4-5-9-10(6-8)16-7-11(17-9)12(14)15/h4-6,11H,7H2,1-3H3,(H,14,15)
InChIKey
ZOUUZKCPXBOBDO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1COc2c(O1)ccc(c2)C(C)(C)C
Isomeric Smiles
c1c(cc2c(c1)OC(CO2)C(=O)O)C(C)(C)C
Calculated Properties
JChem
Acid pKa
3.6185303
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.8438952
LogD (pH = 7.4)
-0.61510867
Log P
2.7213743
Molar Refractivity
61.5112
Polarizability
24.301466
Polar Surface Area
55.76
Rotatable Bonds
2
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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