Molecule

ID:37992

General Information
Structure
Molecular Formula
C₁₄H₇F₄N₃O₂
Molecular Mass
325.2178928
Exact Mass
325.04743936
Charge
0
InChI
InChI=1S/C14H7F4N3O2/c15-8-3-1-7(2-4-8)10-5-11(14(16,17)18)21-12(20-10)9(6-19-21)13(22)23/h1-6H,(H,22,23)
InChIKey
HPHIECSLGTYDHH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnn2c1nc(cc2C(F)(F)F)c1ccc(cc1)F
Isomeric Smiles
c12n(c(cc(n2)c2ccc(cc2)F)C(F)(F)F)ncc1C(=O)O
Calculated Properties
JChem
Acid pKa
3.4634485
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.256212
LogD (pH = 7.4)
-0.10214388
Log P
3.2841828
Molar Refractivity
81.8616
Polarizability
26.646357
Polar Surface Area
67.49
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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