Molecule

ID:9549

General Information
Structure
MolImage
Molecular Formula
C₇H₃F₃N₂O₅
Molecular Mass
252.1043296
Exact Mass
251.99940587
Charge
0
InChI
InChI=1S/C7H3F3N2O5/c8-7(9,10)17-6-2-1-4(11(13)14)3-5(6)12(15)16/h1-3H
InChIKey
KYUUZCUXYXNPFO-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1OC(F)(F)F)[N+](=O)[O-]
Isomeric Smiles
c1cc(cc(c1OC(F)(F)F)[N+](=O)[O-])[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
18.732208
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
3.2843258
LogD (pH = 7.4)
3.2843258
Log P
3.2843258
Molar Refractivity
41.7693
Polarizability
16.659931
Polar Surface Area
95.51
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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