Molecule

ID:39750

General Information
Structure
MolImage
Molecular Formula
C₉H₇F₃N₄
Molecular Mass
228.1738896
Exact Mass
228.0622809
Charge
0
InChI
InChI=1S/C9H7F3N4/c10-9(11,12)8-14-6-4-2-1-3-5(6)7(15-8)16-13/h1-4H,13H2,(H,14,15,16)
InChIKey
OBZZCRXGECYMPR-UHFFFAOYSA-N
Canonic Smiles
NNc1nc(nc2c1cccc2)C(F)(F)F
Isomeric Smiles
c1cccc2c1c(nc(n2)C(F)(F)F)NN
Calculated Properties
JChem
Acid pKa
18.786215
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.9636443
LogD (pH = 7.4)
2.972397
Log P
2.9725099
Molar Refractivity
54.4553
Polarizability
19.706985
Polar Surface Area
63.83
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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