Molecule

ID:85341

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂O₃
Molecular Mass
168.18978
Exact Mass
168.07864424
Charge
0
InChI
InChI=1S/C9H12O3/c1-11-8-4-3-7(6-10)9(5-8)12-2/h3-5,10H,6H2,1-2H3
InChIKey
RNKOUSCCPHSCFE-UHFFFAOYSA-N
Canonic Smiles
COc1cc(OC)ccc1CO
Isomeric Smiles
O(c1cc(ccc1CO)OC)C
Calculated Properties
JChem
Acid pKa
14.713555
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.89055353
LogD (pH = 7.4)
0.8905535
Log P
0.89055353
Molar Refractivity
45.8003
Polarizability
17.82404
Polar Surface Area
38.69
Rotatable Bonds
3
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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