Molecule

ID:45239

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)6-3-4(16(17)18)1-2-5(6)7-12-14-15-13-7/h1-3H,(H,12,13,14,15)
InChIKey
PQSIDAYQUUYIKI-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(c(c1)C(F)(F)F)c1n[nH]nn1
Isomeric Smiles
c1(nn[nH]n1)c1c(C(F)(F)F)cc([N+](=O)[O-])cc1
Calculated Properties
JChem
Acid pKa
7.207236
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.7786329
LogD (pH = 7.4)
2.3974426
Log P
2.786833
Molar Refractivity
66.7186
Polarizability
19.069424
Polar Surface Area
100.28
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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