Molecule

ID:60174

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈O₃
Molecular Mass
210.26952
Exact Mass
210.12559444
Charge
0
InChI
InChI=1S/C12H18O3/c1-12(2,3)10-4-8(6-13)11(15)9(5-10)7-14/h4-5,13-15H,6-7H2,1-3H3
InChIKey
SIBBGGADHQDMHI-UHFFFAOYSA-N
Canonic Smiles
OCc1cc(cc(c1O)CO)C(C)(C)C
Isomeric Smiles
c1(cc(cc(c1O)CO)C(C)(C)C)CO
Calculated Properties
JChem
Acid pKa
10.547404
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.6800333
LogD (pH = 7.4)
1.67973
Log P
1.6800373
Molar Refractivity
60.3366
Polarizability
23.128231
Polar Surface Area
60.69
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
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References
Bioactivity
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