Molecule

ID:28553

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉FO₄
Molecular Mass
236.1958632
Exact Mass
236.04848699
Charge
0
InChI
InChI=1S/C12H9FO4/c13-9-3-1-2-4-10(9)16-7-8-5-6-11(17-8)12(14)15/h1-6H,7H2,(H,14,15)
InChIKey
BKCYPRWSYNQSTF-UHFFFAOYSA-N
Canonic Smiles
Fc1ccccc1OCc1ccc(o1)C(=O)O
Isomeric Smiles
c1(oc(cc1)COc1c(F)cccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.112363
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.03858091
LogD (pH = 7.4)
-1.1390514
Log P
2.3205802
Molar Refractivity
56.8748
Polarizability
21.433289
Polar Surface Area
59.67
Rotatable Bonds
4
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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