Molecule

ID:98912

General Information
Structure
MolImage
Molecular Formula
C₈H₆F₃N₅
Molecular Mass
229.1619496
Exact Mass
229.05752988
Charge
0
InChI
InChI=1S/C8H6F3N5/c9-8(10,11)6-1-2-13-7(15-6)16-4-5(12)3-14-16/h1-4H,12H2
InChIKey
ZGYFPHRJRSUQEG-UHFFFAOYSA-N
Canonic Smiles
Nc1cnn(c1)c1nccc(n1)C(F)(F)F
Isomeric Smiles
n1(c2nc(ccn2)C(F)(F)F)cc(cn1)N
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.249105
LogD (pH = 7.4)
1.2491127
Log P
1.2491128
Molar Refractivity
51.3321
Polarizability
17.489878
Polar Surface Area
69.62
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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