Molecule

ID:103128

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄O₅
Molecular Mass
250.24726
Exact Mass
250.08412355
Charge
0
InChI
InChI=1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,15H,1-3H3,(H,16,17)
InChIKey
CQIUKKVOEOPUDV-UHFFFAOYSA-N
Canonic Smiles
CC1OC=C2C(=C(C)C(=O)C(=C2O)C(=O)O)C1C
Isomeric Smiles
CC1OC=C2C(=C(C(=O)O)C(=O)C(=C2C1C)C)O
Calculated Properties
JChem
LogD (pH = 7.4)
-2.62
LogD (pH = 5.5)
-1.35
Log P
0.81
Rotatable Bonds
1
H Donor
2
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
3.32
Polar Surface Area
83.83
Polarizability
25.02
Molar Refractivity
65.25
LOG S
-2.06
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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