Molecule

ID:8587

General Information
Structure
Molecular Formula
C₇H₄F₇N₃O₂
Molecular Mass
295.1143824
Exact Mass
295.01917392
Charge
0
InChI
InChI=1S/C7H4F7N3O2/c1-2-3(17(18)19)4(16-15-2)5(8,9)6(10,11)7(12,13)14/h1H3,(H,15,16)
InChIKey
UOFISFKBSXJEHZ-UHFFFAOYSA-N
Canonic Smiles
FC(C(C(F)(F)F)(F)F)(c1n[nH]c(c1[N+](=O)[O-])C)F
Isomeric Smiles
c1(c(c([nH]n1)C)[N+](=O)[O-])C(C(C(F)(F)F)(F)F)(F)F
Calculated Properties
JChem
Acid pKa
8.618211
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.0816367
LogD (pH = 7.4)
3.0570889
Log P
3.0819595
Molar Refractivity
47.1575
Polarizability
16.22269
Polar Surface Area
74.5
Rotatable Bonds
4
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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