Molecule

ID:61584

General Information
Structure
MolImage
Molecular Formula
C₇H₆FNO₃
Molecular Mass
171.1258432
Exact Mass
171.03317128
Charge
0
InChI
InChI=1S/C7H6FNO3/c8-7-3-6(9(11)12)2-1-5(7)4-10/h1-3,10H,4H2
InChIKey
XYGZVFTWIGGORD-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(cc1F)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(c(cc1)CO)F)[O-]
Calculated Properties
JChem
Acid pKa
14.228968
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2885822
LogD (pH = 7.4)
1.2885821
Log P
1.2885822
Molar Refractivity
39.4108
Polarizability
14.493737
Polar Surface Area
63.37
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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