Molecule

ID:6734

General Information
Structure
Molecular Formula
C₁₁H₆F₃NO₄
Molecular Mass
273.1648496
Exact Mass
273.02489234
Charge
0
InChI
InChI=1S/C11H6F3NO4/c12-11(13,14)19-5-1-2-8-6(3-5)9(16)7(4-15-8)10(17)18/h1-4H,(H,15,16)(H,17,18)
InChIKey
GSUDZUNGTZIKPY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnc2c(c1O)cc(cc2)OC(F)(F)F
Isomeric Smiles
c1(ccc2c(c1)c(c(cn2)C(=O)O)O)OC(F)(F)F
Calculated Properties
JChem
Acid pKa
3.675321
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.5641224
LogD (pH = 7.4)
0.18818587
Log P
3.5660295
Molar Refractivity
52.2867
Polarizability
21.88753
Polar Surface Area
79.65
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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