Molecule

ID:25734

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆O₃
Molecular Mass
220.26434
Exact Mass
220.10994437
Charge
0
InChI
InChI=1S/C13H16O3/c1-13(2,12(14)15)16-11-7-6-9-4-3-5-10(9)8-11/h6-8H,3-5H2,1-2H3,(H,14,15)
InChIKey
UKOIJAUCGQUMDV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Oc1ccc2c(c1)CCC2)(C)C
Isomeric Smiles
C(C(=O)O)(Oc1cc2c(cc1)CCC2)(C)C
Calculated Properties
JChem
Acid pKa
3.9626446
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7573959
LogD (pH = 7.4)
0.12267088
Log P
3.3027735
Molar Refractivity
60.6942
Polarizability
23.525087
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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