Molecule

ID:97143

General Information
Structure
MolImage
Molecular Formula
C₇H₄F₃N₃O
Molecular Mass
203.1213696
Exact Mass
203.03064642
Charge
0
InChI
InChI=1S/C7H4F3N3O/c8-7(9,10)4-1-2-5-6(3-4)13(14)12-11-5/h1-3,14H
InChIKey
DGIBHCWBCOAPDN-UHFFFAOYSA-N
Canonic Smiles
On1nnc2c1cc(cc2)C(F)(F)F
Isomeric Smiles
n1nn(c2c1ccc(c2)C(F)(F)F)O
Calculated Properties
JChem
Acid pKa
6.7439504
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4828414
LogD (pH = 7.4)
0.77232784
Log P
1.5068256
Molar Refractivity
52.1157
Polarizability
15.666005
Polar Surface Area
50.94
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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