Molecule

ID:82689

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆O₂
Molecular Mass
180.24354
Exact Mass
180.11502975
Charge
0
InChI
InChI=1S/C11H16O2/c1-11(2,13)8-7-9-5-3-4-6-10(9)12/h3-6,12-13H,7-8H2,1-2H3
InChIKey
HULLBXYBMZDZKL-UHFFFAOYSA-N
Canonic Smiles
Oc1ccccc1CCC(O)(C)C
Isomeric Smiles
Oc1ccccc1CCC(C)(C)O
Calculated Properties
JChem
Acid pKa
10.283631
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.3327053
LogD (pH = 7.4)
2.332148
Log P
2.3327122
Molar Refractivity
53.2678
Polarizability
20.682495
Polar Surface Area
40.46
Rotatable Bonds
3
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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