Molecule

ID:99326

General Information
Structure
MolImage
Molecular Formula
C₈H₆FNO₄
Molecular Mass
199.1359432
Exact Mass
199.0280859
Charge
0
InChI
InChI=1S/C8H6FNO4/c1-4-2-6(9)7(10(13)14)3-5(4)8(11)12/h2-3H,1H3,(H,11,12)
InChIKey
IBZJPGGBZMXXCE-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(C(=O)O)c(cc1F)C
Isomeric Smiles
O=C(c1c(cc(c(c1)[N+](=O)[O-])F)C)O
Calculated Properties
JChem
Acid pKa
3.7425313
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.46922207
LogD (pH = 7.4)
-1.0608987
Log P
2.2269363
Molar Refractivity
45.8965
Polarizability
16.235052
Polar Surface Area
83.12
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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