Molecule

ID:8400

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₅
Molecular Mass
212.19928
Exact Mass
212.06847348
Charge
0
InChI
InChI=1S/C10H12O5/c1-14-7-3-6(5-9(11)12)4-8(15-2)10(7)13/h3-4,13H,5H2,1-2H3,(H,11,12)
InChIKey
BQBQKSSTFGCRQL-UHFFFAOYSA-N
Canonic Smiles
COc1cc(CC(=O)O)cc(c1O)OC
Isomeric Smiles
c1(cc(cc(c1O)OC)CC(=O)O)OC
Calculated Properties
JChem
Acid pKa
3.5760326
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.9264453
LogD (pH = 7.4)
-2.364054
Log P
0.99208623
Molar Refractivity
52.2729
Polarizability
20.254496
Polar Surface Area
75.99
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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