Molecule

ID:50707

General Information
Structure
MolImage
Molecular Formula
C₇H₆FNO₃
Molecular Mass
171.1258432
Exact Mass
171.03317128
Charge
0
InChI
InChI=1S/C7H6FNO3/c8-7-2-1-6(9(11)12)3-5(7)4-10/h1-3,10H,4H2
InChIKey
IFIOUOYJVOSTFH-UHFFFAOYSA-N
Canonic Smiles
OCc1cc(ccc1F)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(c(cc1)F)CO)[O-]
Calculated Properties
JChem
Acid pKa
14.153223
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2885822
LogD (pH = 7.4)
1.2885821
Log P
1.2885822
Molar Refractivity
40.415
Polarizability
14.493141
Polar Surface Area
66.05
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