Molecule

ID:34391

General Information
Structure
MolImage
Molecular Formula
C₇H₆F₃N₅
Molecular Mass
217.1512496
Exact Mass
217.05752988
Charge
0
InChI
InChI=1S/C7H6F3N5/c1-3-2-4(7(8,9)10)15-6(12-3)13-5(11)14-15/h2H,1H3,(H2,11,14)
InChIKey
OVLITKPSPAIUJU-UHFFFAOYSA-N
Canonic Smiles
Cc1nc2nc(nn2c(c1)C(F)(F)F)N
Isomeric Smiles
n1c(nc2n1c(cc(n2)C)C(F)(F)F)N
Calculated Properties
JChem
Acid pKa
14.821909
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.9916082
LogD (pH = 7.4)
0.9916321
Log P
0.99163246
Molar Refractivity
58.694
Polarizability
15.906656
Polar Surface Area
69.1
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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