Molecule

ID:6631

General Information
Structure
MolImage
Molecular Formula
C₈H₆F₃N₃
Molecular Mass
201.1485496
Exact Mass
201.05138187
Charge
0
InChI
InChI=1S/C8H6F3N3/c9-8(10,11)7-13-5-2-1-4(12)3-6(5)14-7/h1-3H,12H2,(H,13,14)
InChIKey
CKEKFQLHCAZGSP-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)nc([nH]2)C(F)(F)F
Isomeric Smiles
c1cc2c(cc1N)nc([nH]2)C(F)(F)F
Calculated Properties
JChem
Acid pKa
10.193889
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.651044
LogD (pH = 7.4)
1.6849005
Log P
1.6859714
Molar Refractivity
45.1198
Polarizability
16.896591
Polar Surface Area
54.7
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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