Molecule

ID:59079

General Information
Structure
Molecular Formula
C₁₂H₆F₄N₂O₃
Molecular Mass
302.1812528
Exact Mass
302.03145494
Charge
0
InChI
InChI=1S/C12H6F4N2O3/c13-7-2-1-6(12(14,15)16)3-9(7)21-10-5-17-8(4-18-10)11(19)20/h1-5H,(H,19,20)
InChIKey
AMHPTTMMIMBNNS-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1Oc1cnc(cn1)C(=O)O)C(F)(F)F
Isomeric Smiles
C(c1cc(Oc2ncc(nc2)C(=O)O)c(cc1)F)(F)(F)F
Calculated Properties
JChem
Acid pKa
3.5710378
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.7731195
LogD (pH = 7.4)
-0.65637594
Log P
2.6966293
Molar Refractivity
61.3728
Polarizability
22.477224
Polar Surface Area
72.31
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
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References
Bioactivity
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