Molecule

ID:79528

General Information
Structure
Molecular Formula
C₁₃H₁₆O₄
Molecular Mass
236.26374
Exact Mass
236.10485899
Charge
0
InChI
InChI=1S/C13H16O4/c1-2-3-9-4-5-11(14)10(8-9)12(15)6-7-13(16)17/h4-5,8,14H,2-3,6-7H2,1H3,(H,16,17)
InChIKey
SGEHDJNEVSBHKO-UHFFFAOYSA-N
Canonic Smiles
CCCc1ccc(c(c1)C(=O)CCC(=O)O)O
Isomeric Smiles
O=C(CCC(=O)c1cc(ccc1O)CCC)O
Calculated Properties
JChem
Acid pKa
3.9061553
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.5049819
LogD (pH = 7.4)
-0.10604594
Log P
3.1047494
Molar Refractivity
63.5782
Polarizability
24.334818
Polar Surface Area
74.6
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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