Molecule

ID:98123

General Information
Structure
MolImage
Molecular Formula
C₇H₅F₃N₂O₂
Molecular Mass
206.1220096
Exact Mass
206.03031207
Charge
0
InChI
InChI=1S/C7H5F3N2O2/c1-11-4-2-3(8)5(9)6(10)7(4)12(13)14/h2,11H,1H3
InChIKey
WZQPNRSDHWCMEL-UHFFFAOYSA-N
Canonic Smiles
CNc1cc(F)c(c(c1[N+](=O)[O-])F)F
Isomeric Smiles
N(c1c(c(c(c(c1)F)F)F)[N+](=O)[O-])C
Calculated Properties
JChem
Acid pKa
14.767848
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.464114
LogD (pH = 7.4)
2.464114
Log P
2.464114
Molar Refractivity
44.2257
Polarizability
14.742383
Polar Surface Area
57.85
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
暂无数据
点击上传数据
References
Bioactivity
Navigation