Molecule

ID:45238

General Information
Structure
MolImage
Molecular Formula
C₈H₄F₃N₅O₂
Molecular Mass
259.1448696
Exact Mass
259.03170905
Charge
0
InChI
InChI=1S/C8H4F3N5O2/c9-8(10,11)4-1-2-5(6(3-4)16(17)18)7-12-14-15-13-7/h1-3H,(H,12,13,14,15)
InChIKey
RJVAVNPSWKHJEM-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1c1n[nH]nn1)C(F)(F)F
Isomeric Smiles
c1(c2nn[nH]n2)c([N+](=O)[O-])cc(C(F)(F)F)cc1
Calculated Properties
JChem
Acid pKa
7.0588803
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.7753403
LogD (pH = 7.4)
2.3085713
Log P
2.786833
Molar Refractivity
66.7186
Polarizability
19.073473
Polar Surface Area
100.28
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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