Molecule

ID:101701

General Information
Structure
MolImage
Molecular Formula
C₇H₇F₃N₂
Molecular Mass
176.1390896
Exact Mass
176.05613289
Charge
0
InChI
InChI=1S/C7H7F3N2/c1-4-5(11)2-3-6(12-4)7(8,9)10/h2-3H,11H2,1H3
InChIKey
FUJKUIAVFVGTGS-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(nc1C)C(F)(F)F
Isomeric Smiles
n1c(C(F)(F)F)ccc(c1C)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3208516
LogD (pH = 7.4)
1.3217055
Log P
1.3217164
Molar Refractivity
38.7947
Polarizability
13.60805
Polar Surface Area
38.91
Rotatable Bonds
1
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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