Molecule

ID:52721

General Information
Structure
MolImage
Molecular Formula
C₇H₇F₃N₂
Molecular Mass
176.1390896
Exact Mass
176.05613289
Charge
0
InChI
InChI=1S/C7H7F3N2/c1-4-2-6(7(8,9)10)12-3-5(4)11/h2-3H,11H2,1H3
InChIKey
GLJGKHHMJXKHPG-UHFFFAOYSA-N
Canonic Smiles
Nc1cnc(cc1C)C(F)(F)F
Isomeric Smiles
c1(c(cnc(c1)C(F)(F)F)N)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7028137
LogD (pH = 7.4)
1.7037556
Log P
1.7037677
Molar Refractivity
39.2444
Polarizability
13.606623
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
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References
Bioactivity
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