Molecule

ID:107245

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂O₄
Molecular Mass
184.18918
Exact Mass
184.07355886
Charge
0
InChI
InChI=1S/C9H12O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-4,10-11H,5H2,1-2H3
InChIKey
LUOAEJWSKPQLJD-UHFFFAOYSA-N
Canonic Smiles
COc1cc(CO)cc(c1O)OC
Isomeric Smiles
COc1cc(CO)cc(OC)c1O
Calculated Properties
JChem
LogD (pH = 7.4)
0.58
LogD (pH = 5.5)
0.59
Log P
0.59
Rotatable Bonds
3
H Donor
2
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
9.31
Polar Surface Area
58.92
Polarizability
18.70
Molar Refractivity
47.78
LOG S
-0.59
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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