Molecule

ID:113768

General Information
Structure
MolImage
Molecular Formula
C₉H₆F₃N₃O₆
Molecular Mass
309.1556496
Exact Mass
309.02086959
Charge
0
InChI
InChI=1S/C9H6F3N3O6/c10-9(11,12)4-1-5(14(18)19)8(13-3-7(16)17)6(2-4)15(20)21/h1-2,13H,3H2,(H,16,17)
InChIKey
VIVVLUNDMBFFKM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CNc1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
Isomeric Smiles
c1(c(c([N+](=O)[O-])cc(C(F)(F)F)c1)NCC(=O)O)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
2.7687159
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
-0.3361184
LogD (pH = 7.4)
-1.1656874
Log P
2.331824
Molar Refractivity
62.9595
Polarizability
21.370058
Polar Surface Area
140.97
Rotatable Bonds
6
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
暂无数据
点击上传数据
References
Bioactivity
Navigation