Molecule

ID:25698

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈O₃
Molecular Mass
222.28022
Exact Mass
222.12559444
Charge
0
InChI
InChI=1S/C13H18O3/c1-4-12(13(14)15)16-11-7-5-10(6-8-11)9(2)3/h5-9,12H,4H2,1-3H3,(H,14,15)
InChIKey
QRUIYXUMYBGOGG-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)O)Oc1ccc(cc1)C(C)C
Isomeric Smiles
C(=O)(C(Oc1ccc(cc1)C(C)C)CC)O
Calculated Properties
JChem
Acid pKa
4.1249127
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2398646
LogD (pH = 7.4)
0.54674035
Log P
3.6298537
Molar Refractivity
61.8145
Polarizability
24.326008
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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