Molecule

ID:81845

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆O₃
Molecular Mass
208.25364
Exact Mass
208.10994437
Charge
0
InChI
InChI=1S/C12H16O3/c1-3-5-8-11(14)7-6-9(12(8)15)10(13)4-2/h6-7,14-15H,3-5H2,1-2H3
InChIKey
IRVNBDDMJSVRGI-UHFFFAOYSA-N
Canonic Smiles
CCCc1c(O)ccc(c1O)C(=O)CC
Isomeric Smiles
O=C(c1c(c(c(cc1)O)CCC)O)CC
Calculated Properties
JChem
Acid pKa
8.244558
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.676081
LogD (pH = 7.4)
3.61919
Log P
3.6768572
Molar Refractivity
59.2927
Polarizability
22.56355
Polar Surface Area
57.53
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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