Molecule

ID:31351

General Information
Structure
MolImage
Molecular Formula
C₆H₈F₃N₃
Molecular Mass
179.1430296
Exact Mass
179.06703193
Charge
0
InChI
InChI=1S/C6H8F3N3/c7-6(8,9)5-1-3-12(11-5)4-2-10/h1,3H,2,4,10H2
InChIKey
OBZDBRBYLJWVPQ-UHFFFAOYSA-N
Canonic Smiles
NCCn1ccc(n1)C(F)(F)F
Isomeric Smiles
c1(nn(cc1)CCN)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.1323175
LogD (pH = 7.4)
-1.3060855
Log P
0.86782086
Molar Refractivity
48.5129
Polarizability
13.602102
Polar Surface Area
43.84
Rotatable Bonds
3
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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