Molecule

ID:16181

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆O₃
Molecular Mass
208.25364
Exact Mass
208.10994437
Charge
0
InChI
InChI=1S/C12H16O3/c1-9(2)6-7-15-11-5-3-4-10(8-11)12(13)14/h3-5,8-9H,6-7H2,1-2H3,(H,13,14)
InChIKey
HOCWIVDRDZHCRS-UHFFFAOYSA-N
Canonic Smiles
CC(CCOc1cccc(c1)C(=O)O)C
Isomeric Smiles
C(=O)(c1cc(OCCC(C)C)ccc1)O
Calculated Properties
JChem
Acid pKa
3.8385603
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4191135
LogD (pH = 7.4)
-0.16017307
Log P
3.0840755
Molar Refractivity
58.1996
Polarizability
22.536364
Polar Surface Area
46.53
Rotatable Bonds
5
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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