Molecule

ID:95156

General Information
Structure
MolImage
Molecular Formula
C₆H₄FN₃O₄
Molecular Mass
201.1120632
Exact Mass
201.01858384
Charge
0
InChI
InChI=1S/C6H4FN3O4/c7-3-1-4(8)6(10(13)14)2-5(3)9(11)12/h1-2H,8H2
InChIKey
RAGRTYREMCPEIV-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc([N+](=O)[O-])c(cc1N)F
Isomeric Smiles
Nc1c(cc(c(c1)F)[N+](=O)[O-])[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
13.23303
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.8169901
LogD (pH = 7.4)
1.8169895
Log P
1.8169901
Molar Refractivity
45.6242
Polarizability
15.292018
Polar Surface Area
117.66
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation