Molecule

ID:95535

General Information
Structure
MolImage
Molecular Formula
C₇H₅F₃N₄O₄
Molecular Mass
266.1342096
Exact Mass
266.02628932
Charge
0
InChI
InChI=1S/C7H5F3N4O4/c8-7(9,10)3-1-4(13(15)16)6(12-11)5(2-3)14(17)18/h1-2,12H,11H2
InChIKey
ONKIRGVIGHJYHR-UHFFFAOYSA-N
Canonic Smiles
NNc1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(cc(c1NN)[N+](=O)[O-])C(F)(F)F)[O-]
Calculated Properties
JChem
Acid pKa
3.6566503
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
2.2456472
LogD (pH = 7.4)
2.25159
Log P
2.7727053
Molar Refractivity
56.3878
Polarizability
18.427013
Polar Surface Area
129.69
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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