Molecule

ID:17573

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄O₃
Molecular Mass
182.21636
Exact Mass
182.09429431
Charge
0
InChI
InChI=1S/C10H14O3/c1-7(2)8(6-10(11)12)9-4-3-5-13-9/h3-5,7-8H,6H2,1-2H3,(H,11,12)
InChIKey
JSAZKIOEYOOAEK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(c1ccco1)C(C)C
Isomeric Smiles
C(c1ccco1)(CC(=O)O)C(C)C
Calculated Properties
JChem
Acid pKa
4.596461
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.1028472
LogD (pH = 7.4)
-0.672956
Log P
2.0564625
Molar Refractivity
48.1327
Polarizability
18.77493
Polar Surface Area
50.44
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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