Molecule

ID:8677

General Information
Structure
MolImage
Molecular Formula
C₇H₆F₃N₃O₂
Molecular Mass
221.1366496
Exact Mass
221.04121111
Charge
0
InChI
InChI=1S/C7H6F3N3O2/c1-11-6-5(13(14)15)2-4(3-12-6)7(8,9)10/h2-3H,1H3,(H,11,12)
InChIKey
UFFBYIGPCGICNB-UHFFFAOYSA-N
Canonic Smiles
CNc1ncc(cc1[N+](=O)[O-])C(F)(F)F
Isomeric Smiles
c1(cnc(c(c1)[N+](=O)[O-])NC)C(F)(F)F
Calculated Properties
JChem
Acid pKa
16.40112
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.2905788
LogD (pH = 7.4)
2.2906408
Log P
2.2906418
Molar Refractivity
47.7068
Polarizability
15.8428545
Polar Surface Area
70.74
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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