Molecule

ID:37217

General Information
Structure
Molecular Formula
C₁₅H₁₃FO₄
Molecular Mass
276.2597232
Exact Mass
276.07978712
Charge
0
InChI
InChI=1S/C15H13FO4/c1-19-13-8-4-6-11(15(17)18)14(13)20-9-10-5-2-3-7-12(10)16/h2-8H,9H2,1H3,(H,17,18)
InChIKey
PEQSVCDEWZXVQF-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1OCc1ccccc1F)C(=O)O
Isomeric Smiles
c1cc(c(c(c1)OC)OCc1ccccc1F)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4758666
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.1677971
LogD (pH = 7.4)
-0.19979209
Log P
3.1826613
Molar Refractivity
71.0696
Polarizability
26.994108
Polar Surface Area
55.76
Rotatable Bonds
5
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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