Molecule

ID:75359

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄O₂
Molecular Mass
178.22766
Exact Mass
178.09937969
Charge
0
InChI
InChI=1S/C11H14O2/c1-11(2)6-8-4-3-5-9(7-12)10(8)13-11/h3-5,12H,6-7H2,1-2H3
InChIKey
LKFXMRFTJVYQMT-UHFFFAOYSA-N
Canonic Smiles
OCc1cccc2c1OC(C2)(C)C
Isomeric Smiles
O1C(Cc2c1c(ccc2)CO)(C)C
Calculated Properties
JChem
Acid pKa
14.725134
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.785265
LogD (pH = 7.4)
1.785265
Log P
1.785265
Molar Refractivity
51.7037
Polarizability
20.015411
Polar Surface Area
29.46
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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