Molecule

ID:6195

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂O₅
Molecular Mass
224.20998
Exact Mass
224.06847348
Charge
0
InChI
InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
InChIKey
PCMORTLOPMLEFB-ONEGZZNKSA-N
Canonic Smiles
COc1cc(/C=C/C(=O)O)cc(c1O)OC
Isomeric Smiles
c1(c(cc(cc1OC)/C=C/C(=O)O)OC)O
Calculated Properties
JChem
LogD (pH = 7.4)
-1.86
LogD (pH = 5.5)
-0.46
Log P
1.52
Rotatable Bonds
4
H Donor
2
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
3.51
Polar Surface Area
75.99
Polarizability
22.33
Molar Refractivity
57.97
LOG S
-1.75
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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