Molecule

ID:105211

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆O₃
Molecular Mass
196.24294
Exact Mass
196.10994437
Charge
0
InChI
InChI=1S/C11H16O3/c1-11(2,3)7-5-8(12)9(13)6-10(7)14-4/h5-6,12-13H,1-4H3
InChIKey
QKPHPJQVAIJIOL-UHFFFAOYSA-N
Canonic Smiles
COc1cc(O)c(cc1C(C)(C)C)O
Isomeric Smiles
COc1cc(O)c(O)cc1C(C)(C)C
Calculated Properties
JChem
Acid pKa
9.671374
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.7534711
LogD (pH = 7.4)
2.7511961
Log P
2.7535002
Molar Refractivity
55.1489
Polarizability
21.343508
Polar Surface Area
49.69
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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