Molecule

ID:58900

General Information
Structure
MolImage
Molecular Formula
C₇H₆FNO₃
Molecular Mass
171.1258432
Exact Mass
171.03317128
Charge
0
InChI
InChI=1S/C7H6FNO3/c1-4-2-7(10)6(9(11)12)3-5(4)8/h2-3,10H,1H3
InChIKey
ZFXOAEPSUSYKMW-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(F)c(cc1O)C
Isomeric Smiles
c1([N+](=O)[O-])cc(c(cc1O)C)F
Calculated Properties
JChem
Acid pKa
6.2558904
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.196283
LogD (pH = 7.4)
1.143433
Log P
2.265788
Molar Refractivity
40.6212
Polarizability
14.421404
Polar Surface Area
66.05
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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