Molecule

ID:9618

General Information
Structure
Molecular Formula
C₇H₅F₂NO₃
Molecular Mass
189.1163064
Exact Mass
189.02374947
Charge
0
InChI
InChI=1S/C7H5F2NO3/c8-7(9)13-6-3-1-5(2-4-6)10(11)12/h1-4,7H
InChIKey
SVGGBARCOQPYMV-UHFFFAOYSA-N
Canonic Smiles
FC(Oc1ccc(cc1)[N+](=O)[O-])F
Isomeric Smiles
c1cc(ccc1[N+](=O)[O-])OC(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.682317
LogD (pH = 7.4)
2.682317
Log P
2.682317
Molar Refractivity
38.8506
Polarizability
14.484609
Polar Surface Area
52.37
Rotatable Bonds
3
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