Molecule

ID:79496

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈O₃
Molecular Mass
222.28022
Exact Mass
222.12559444
Charge
0
InChI
InChI=1S/C13H18O3/c1-9(2)7-8-16-12-6-4-5-11(15)13(12)10(3)14/h4-6,9,15H,7-8H2,1-3H3
InChIKey
KFBRVHJODGMLFK-UHFFFAOYSA-N
Canonic Smiles
CC(CCOc1cccc(c1C(=O)C)O)C
Isomeric Smiles
O=C(c1c(cccc1O)OCCC(C)C)C
Calculated Properties
JChem
Acid pKa
10.208894
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.3305664
LogD (pH = 7.4)
3.329906
Log P
3.3305748
Molar Refractivity
63.3271
Polarizability
24.55273
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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