Molecule

ID:96169

General Information
Structure
MolImage
Molecular Formula
C₈H₆FNO₃
Molecular Mass
183.1365432
Exact Mass
183.03317128
Charge
0
InChI
InChI=1S/C8H6FNO3/c1-5(11)7-4-6(10(12)13)2-3-8(7)9/h2-4H,1H3
InChIKey
BCXOSCQTHVTUET-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(c(c1)C(=O)C)F
Isomeric Smiles
[N+](=O)(c1ccc(c(c1)C(=O)C)F)[O-]
Calculated Properties
JChem
Acid pKa
14.760695
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.6135795
LogD (pH = 7.4)
1.6135794
Log P
1.6135795
Molar Refractivity
42.9977
Polarizability
15.757353
Polar Surface Area
60.21
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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