Molecule

ID:41825

General Information
Structure
MolImage
Molecular Formula
C₇H₈F₃N₃O
Molecular Mass
207.1531296
Exact Mass
207.06194655
Charge
0
InChI
InChI=1S/C7H8F3N3O/c1-2-11-6-12-4(7(8,9)10)3-5(14)13-6/h3H,2H2,1H3,(H2,11,12,13,14)
InChIKey
VHQNYFFWCONHLT-UHFFFAOYSA-N
Canonic Smiles
CCNc1nc(O)cc(n1)C(F)(F)F
Isomeric Smiles
n1c(nc(cc1O)C(F)(F)F)NCC
Calculated Properties
JChem
Acid pKa
11.800775
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.112696
LogD (pH = 7.4)
2.1126816
Log P
2.1126986
Molar Refractivity
45.5068
Polarizability
15.419842
Polar Surface Area
58.04
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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