Molecule

ID:98468

General Information
Structure
MolImage
Molecular Formula
C₆H₆FNO₃
Molecular Mass
159.1151432
Exact Mass
159.03317128
Charge
0
InChI
InChI=1S/C6H4FNO2.H2O/c7-5-3-8-2-1-4(5)6(9)10;/h1-3H,(H,9,10);1H2
InChIKey
GNWRYEMRNQHSGP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccncc1F.O
Isomeric Smiles
n1cc(c(cc1)C(=O)O)F.O
Calculated Properties
JChem
Acid pKa
4.392912
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.582475
LogD (pH = 7.4)
-2.3377576
Log P
0.55585825
Molar Refractivity
31.3737
Polarizability
11.606624
Polar Surface Area
50.19
Rotatable Bonds
1
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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