Molecule

ID:102931

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₅
Molecular Mass
198.1727
Exact Mass
198.05282342
Charge
0
InChI
InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)
InChIKey
CGQCWMIAEPEHNQ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1O)C(C(=O)O)O
Isomeric Smiles
COc1c(O)ccc(c1)C(O)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-3.03
LogD (pH = 5.5)
-1.92
Log P
0.43
Rotatable Bonds
3
H Donor
3
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
3.11
Polar Surface Area
86.99
Polarizability
18.55
Molar Refractivity
47.15
LOG S
-0.87
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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