Molecule

ID:122921

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆O₃
Molecular Mass
220.26434
Exact Mass
220.10994437
Charge
0
InChI
InChI=1S/C13H16O3/c1-16-11-6-4-10(5-7-11)13(12(14)15)8-2-3-9-13/h4-7H,2-3,8-9H2,1H3,(H,14,15)
InChIKey
OMMROWIAJMZSLF-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C1(CCCC1)C(=O)O
Isomeric Smiles
C1(C(=O)O)(c2ccc(cc2)OC)CCCC1
Calculated Properties
JChem
Acid pKa
4.2182207
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6762781
LogD (pH = 7.4)
-0.04324164
Log P
2.9777348
Molar Refractivity
60.3041
Polarizability
23.675558
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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