Molecule

ID:97477

General Information
Structure
Molecular Formula
C₈H₈FNO₃
Molecular Mass
185.1524232
Exact Mass
185.04882134
Charge
0
InChI
InChI=1S/C8H8FNO3/c1-2-13-6-3-4-8(10(11)12)7(9)5-6/h3-5H,2H2,1H3
InChIKey
KTAIPPBHURYBBF-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(c(c1)F)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c(cc(cc1)OCC)F)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.2550685
LogD (pH = 7.4)
2.2550685
Log P
2.2550685
Molar Refractivity
44.8109
Polarizability
16.35727
Polar Surface Area
55.05
Rotatable Bonds
3
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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