Molecule

ID:7531

General Information
Structure
MolImage
Molecular Formula
C₇H₆FNO₃
Molecular Mass
171.1258432
Exact Mass
171.03317128
Charge
0
InChI
InChI=1S/C7H6FNO3/c1-12-7-3-2-5(9(10)11)4-6(7)8/h2-4H,1H3
InChIKey
XGMVTXUXZUPGGY-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1F)[N+](=O)[O-]
Isomeric Smiles
O=[N+]([O-])c1cc(F)c(cc1)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.8982607
LogD (pH = 7.4)
1.8982607
Log P
1.8982607
Molar Refractivity
39.0581
Polarizability
14.550009
Polar Surface Area
52.37
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
References
Bioactivity
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