Molecule

ID:17639

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄O₃
Molecular Mass
206.23776
Exact Mass
206.09429431
Charge
0
InChI
InChI=1S/C12H14O3/c13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11/h5-7H,1-4,8H2,(H,13,14)
InChIKey
WCKYBLCGUSVWQI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ccc2c(c1)CCCC2
Isomeric Smiles
c12c(ccc(c1)OCC(=O)O)CCCC2
Calculated Properties
JChem
Acid pKa
3.9818532
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2189002
LogD (pH = 7.4)
-0.42357388
Log P
2.7458122
Molar Refractivity
56.088
Polarizability
21.688307
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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