Molecule

ID:11762

General Information
Structure
MolImage
Molecular Formula
C₇H₄F₃N₃O₄
Molecular Mass
251.1195696
Exact Mass
251.01539028
Charge
0
InChI
InChI=1S/C7H4F3N3O4/c8-7(9,10)3-1-4(12(14)15)6(11)5(2-3)13(16)17/h1-2H,11H2
InChIKey
VACNDKUQVLNNLD-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(cc(c1N)[N+](=O)[O-])C(F)(F)F
Isomeric Smiles
c1(c(c(cc(c1)C(F)(F)F)[N+](=O)[O-])N)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
11.191739
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.2021358
LogD (pH = 7.4)
3.2020707
Log P
3.2021368
Molar Refractivity
51.3815
Polarizability
17.019125
Polar Surface Area
117.66
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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