Molecule

ID:21770

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈O₃
Molecular Mass
222.28022
Exact Mass
222.12559444
Charge
0
InChI
InChI=1S/C13H18O3/c1-9(12(14)15)16-11-7-5-10(6-8-11)13(2,3)4/h5-9H,1-4H3,(H,14,15)
InChIKey
DMJZZNRMJJGRNF-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)O)Oc1ccc(cc1)C(C)(C)C
Isomeric Smiles
C(=O)(C(Oc1ccc(C(C)(C)C)cc1)C)O
Calculated Properties
JChem
Acid pKa
4.1190047
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.01176
LogD (pH = 7.4)
0.32048208
Log P
3.4073784
Molar Refractivity
61.7656
Polarizability
24.325212
Polar Surface Area
46.53
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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