Molecule

ID:54553

General Information
Structure
Molecular Formula
C₉H₇F₃N₂
Molecular Mass
200.1604896
Exact Mass
200.05613289
Charge
0
InChI
InChI=1S/C9H7F3N2/c1-5-6-2-3-13-8(6)14-4-7(5)9(10,11)12/h2-4H,1H3,(H,13,14)
InChIKey
BNRHXVANPMHJQB-UHFFFAOYSA-N
Canonic Smiles
FC(c1cnc2c(c1C)cc[nH]2)(F)F
Isomeric Smiles
c1(cnc2c(c1C)cc[nH]2)C(F)(F)F
Calculated Properties
JChem
Acid pKa
15.202333
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.5890815
LogD (pH = 7.4)
2.6127553
Log P
2.6130674
Molar Refractivity
45.9551
Polarizability
16.85562
Polar Surface Area
28.68
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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