Molecule

ID:98214

General Information
Structure
MolImage
Molecular Formula
C₇H₇F₃N₂
Molecular Mass
176.1390896
Exact Mass
176.05613289
Charge
0
InChI
InChI=1S/C7H7F3N2/c8-7(9,10)5-2-1-4(11)3-6(5)12/h1-3H,11-12H2
InChIKey
ZCTYGKMXWWDBCB-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)N)C(F)(F)F
Isomeric Smiles
FC(c1c(cc(cc1)N)N)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.171446
LogD (pH = 7.4)
1.192961
Log P
1.1932424
Molar Refractivity
41.4325
Polarizability
13.840953
Polar Surface Area
52.04
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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