Molecule

ID:50704

General Information
Structure
MolImage
Molecular Formula
C₉H₅F₃N₄O
Molecular Mass
242.1574096
Exact Mass
242.04154546
Charge
0
InChI
InChI=1S/C9H5F3N4O/c1-4-5(3-13)8-14-6(9(10,11)12)2-7(17)16(8)15-4/h2,17H,1H3
InChIKey
BSEBSIUNQJGBIX-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(C)nn2c1nc(cc2O)C(F)(F)F
Isomeric Smiles
c12n(nc(c1C#N)C)c(cc(n2)C(F)(F)F)O
Calculated Properties
JChem
Acid pKa
6.2160473
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.6149104
LogD (pH = 7.4)
0.58029747
Log P
1.6898634
Molar Refractivity
60.9226
Polarizability
18.073069
Polar Surface Area
74.21
Rotatable Bonds
1
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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