Molecule

ID:43589

General Information
Structure
Molecular Formula
C₉H₇F₃N₄O
Molecular Mass
244.1732896
Exact Mass
244.05719552
Charge
0
InChI
InChI=1S/C9H7F3N4O/c10-9(11,12)5-1-2-7-14-6(8(17)15-13)4-16(7)3-5/h1-4H,13H2,(H,15,17)
InChIKey
LXKZQBOOQAKOEY-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cn2c(n1)ccc(c2)C(F)(F)F
Isomeric Smiles
c1(cn2c(cc1)nc(c2)C(=O)NN)C(F)(F)F
Calculated Properties
JChem
Acid pKa
14.1437025
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.5731596
LogD (pH = 7.4)
0.5773589
Log P
0.57741284
Molar Refractivity
55.1006
Polarizability
18.938234
Polar Surface Area
72.42
Rotatable Bonds
2
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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