Molecule

ID:17675

General Information
Structure
Molecular Formula
C₁₄H₁₄O₃
Molecular Mass
230.25916
Exact Mass
230.09429431
Charge
0
InChI
InChI=1S/C14H14O3/c1-17-13-8-6-10(7-9-14(15)16)11-4-2-3-5-12(11)13/h2-6,8H,7,9H2,1H3,(H,15,16)
InChIKey
OJXLYUHXBOTGIM-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c2c1cccc2)CCC(=O)O
Isomeric Smiles
c12c(c(ccc1CCC(=O)O)OC)cccc2
Calculated Properties
JChem
Acid pKa
4.5747957
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9144928
LogD (pH = 7.4)
0.13981865
Log P
2.8873682
Molar Refractivity
64.88
Polarizability
26.39205
Polar Surface Area
46.53
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
References
Bioactivity
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