Molecule
ID:120408
General Information
Molecular Formula
C₁₄H₁₄O₃
Molecular Mass
230.25916
Exact Mass
230.09429431
Charge
0
InChI
InChI=1S/C14H14O3/c1-10-4-6-11(7-5-10)12(9-14(15)16)13-3-2-8-17-13/h2-8,12H,9H2,1H3,(H,15,16)
InChIKey
SRXLYDLLEQHJJL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(c1ccco1)c1ccc(cc1)C
Isomeric Smiles
c1(C(CC(=O)O)c2ccc(cc2)C)occc1
Calculated Properties
JChem
Acid pKa
4.674031
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.08656
LogD (pH = 7.4)
0.30873042
Log P
2.9721003
Molar Refractivity
64.1193
Polarizability
24.582924
Polar Surface Area
50.44
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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