Molecule

ID:6630

General Information
Structure
MolImage
Molecular Formula
C₈H₅F₃N₂S
Molecular Mass
218.1989096
Exact Mass
218.01255383
Charge
0
InChI
InChI=1S/C8H5F3N2S/c9-8(10,11)4-1-2-5-6(3-4)14-7(12)13-5/h1-3H,(H2,12,13)
InChIKey
WEDYEBJLWMPPOK-UHFFFAOYSA-N
Canonic Smiles
Nc1nc2c(s1)cc(cc2)C(F)(F)F
Isomeric Smiles
c1(cc2c(cc1)nc(s2)N)C(F)(F)F
Calculated Properties
JChem
Acid pKa
16.358992
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.813383
LogD (pH = 7.4)
2.846208
Log P
2.8466444
Molar Refractivity
47.2761
Polarizability
17.913965
Polar Surface Area
38.91
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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