Molecule

ID:100380

General Information
Structure
MolImage
Molecular Formula
C₉H₆F₇N₃O₃
Molecular Mass
337.1510624
Exact Mass
337.02973861
Charge
0
InChI
InChI=1S/C9H6F7N3O3/c1-3-5(19(21)22)6(17-18(3)4(2)20)7(10,11)8(12,13)9(14,15)16/h1-2H3
InChIKey
CAOXNZNEAYAANN-UHFFFAOYSA-N
Canonic Smiles
CC(=O)n1nc(c(c1C)[N+](=O)[O-])C(C(C(F)(F)F)(F)F)(F)F
Isomeric Smiles
n1(C(=O)C)c(c([N+](=O)[O-])c(n1)C(C(C(F)(F)F)(F)F)(F)F)C
Calculated Properties
JChem
Acid pKa
18.90518
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.4017687
LogD (pH = 7.4)
2.4017687
Log P
2.4017687
Molar Refractivity
56.4278
Polarizability
19.873194
Polar Surface Area
80.71
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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