Molecule

ID:93370

General Information
Structure
MolImage
Molecular Formula
C₁₁H₆F₁₁N₃O₄
Molecular Mass
453.1654752
Exact Mass
453.01826611
Charge
0
InChI
InChI=1S/C11H6F11N3O4/c1-3-5(25(27)28)6(23-24(3)4(2)26)7(12,9(15,16)17)29-11(21,22)8(13,14)10(18,19)20/h1-2H3
InChIKey
PMEWGMCLMNHHKM-UHFFFAOYSA-N
Canonic Smiles
CC(=O)n1nc(c(c1C)[N+](=O)[O-])C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F
Isomeric Smiles
n1(c(c([N+](=O)[O-])c(n1)C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)C)C(=O)C
Calculated Properties
JChem
Acid pKa
18.905281
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
4.087799
LogD (pH = 7.4)
4.087799
Log P
4.087799
Molar Refractivity
68.5751
Polarizability
24.410498
Polar Surface Area
89.94
Rotatable Bonds
7
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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