Molecule

ID:59914

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆O₃
Molecular Mass
232.27504
Exact Mass
232.10994437
Charge
0
InChI
InChI=1S/C14H16O3/c1-3-4-5-10-8-13(16)17-12-7-9(2)6-11(15)14(10)12/h6-8,15H,3-5H2,1-2H3
InChIKey
MPUOVBFEKQXBKX-UHFFFAOYSA-N
Canonic Smiles
CCCCc1cc(=O)oc2c1c(O)cc(c2)C
Isomeric Smiles
c1(c2c(oc(=O)c1)cc(cc2O)C)CCCC
Calculated Properties
JChem
Acid pKa
7.685312
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.6235092
LogD (pH = 7.4)
3.4463618
Log P
3.6263163
Molar Refractivity
66.6557
Polarizability
25.431292
Polar Surface Area
46.53
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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