Molecule

ID:135130

General Information
Structure
MolImage
Molecular Formula
C₈H₈O₃
Molecular Mass
153.13997484
Exact Mass
153.05069895
Charge
0
InChI
InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3/i5+1
InChIKey
MWOOGOJBHIARFG-HOSYLAQJSA-N
Canonic Smiles
COc1cc([13CH]=O)ccc1O
Isomeric Smiles
COc1cc(ccc1O)[13CH]=O
Calculated Properties
JChem
Acid pKa
7.807246
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.222392
LogD (pH = 7.4)
1.0822749
Log P
1.2245116
Molar Refractivity
41.0861
Polarizability
15.3633
Polar Surface Area
46.53
Rotatable Bonds
2
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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