Molecule

ID:80995

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂O₃
Molecular Mass
168.18978
Exact Mass
168.07864424
Charge
0
InChI
InChI=1S/C9H12O3/c1-11-8-4-3-5-9(12-2)7(8)6-10/h3-5,10H,6H2,1-2H3
InChIKey
CHBOWGWPYAAYFF-UHFFFAOYSA-N
Canonic Smiles
OCc1c(OC)cccc1OC
Isomeric Smiles
O(c1cccc(c1CO)OC)C
Calculated Properties
JChem
Acid pKa
14.391317
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
17.824356
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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