Molecule

ID:45240

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)5-3-4(7-12-14-15-13-7)1-2-6(5)16(17)18/h1-3H,(H,12,13,14,15)
InChIKey
UIXCEXLZCOXUSZ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(cc1C(F)(F)F)c1n[nH]nn1
Isomeric Smiles
c1(c([N+](=O)[O-])ccc(c2nn[nH]n2)c1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
7.360551
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.7810547
LogD (pH = 7.4)
2.4788024
Log P
2.786833
Molar Refractivity
66.7186
Polarizability
19.066626
Polar Surface Area
100.28
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
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References
Bioactivity
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