Molecule

ID:110477

General Information
Structure
Molecular Formula
C₉H₁₀O₅
Molecular Mass
198.1727
Exact Mass
198.05282342
Charge
0
InChI
InChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3
InChIKey
VFPFQHQNJCMNBZ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc(O)c(c(c1)O)O
Isomeric Smiles
CCOC(=O)c1cc(O)c(O)c(O)c1
Calculated Properties
JChem
LogD (pH = 7.4)
1.35
LogD (pH = 5.5)
1.42
Log P
1.42
Rotatable Bonds
3
H Donor
3
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
8.11
Polar Surface Area
86.99
Polarizability
19.07
Molar Refractivity
48.77
LOG S
-0.85
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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