Molecule

ID:16178

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆O₃
Molecular Mass
208.25364
Exact Mass
208.10994437
Charge
0
InChI
InChI=1S/C12H16O3/c1-12(2,3)8-15-10-6-4-9(5-7-10)11(13)14/h4-7H,8H2,1-3H3,(H,13,14)
InChIKey
VZGBFUCAXPSHOP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)OCC(C)(C)C
Isomeric Smiles
C(=O)(c1ccc(OCC(C)(C)C)cc1)O
Calculated Properties
JChem
Acid pKa
4.3617573
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9284861
LogD (pH = 7.4)
0.17827682
Log P
3.0954614
Molar Refractivity
57.9197
Polarizability
22.535799
Polar Surface Area
46.53
Rotatable Bonds
4
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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