Molecule

ID:44005

General Information
Structure
Molecular Formula
C₈H₄F₃N₃O₂
Molecular Mass
231.1314696
Exact Mass
231.02556104
Charge
0
InChI
InChI=1S/C8H4F3N3O2/c9-8(10,11)4-1-5-6(14(15)16)3-13-7(5)12-2-4/h1-3H,(H,12,13)
InChIKey
DVZJILBDNDRDCF-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c[nH]c2c1cc(cn2)C(F)(F)F
Isomeric Smiles
c1c(cnc2c1c(c[nH]2)[N+](=O)[O-])C(F)(F)F
Calculated Properties
JChem
Acid pKa
10.941072
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0394974
LogD (pH = 7.4)
2.0395033
Log P
2.0396302
Molar Refractivity
48.2386
Polarizability
17.275457
Polar Surface Area
74.5
Rotatable Bonds
2
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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