Molecule

ID:37681

General Information
Structure
MolImage
Molecular Formula
C₈H₆FNO₃
Molecular Mass
183.1365432
Exact Mass
183.03317128
Charge
0
InChI
InChI=1S/C8H6FNO3/c9-5-1-3-6(4-2-5)10-7(11)8(12)13/h1-4H,(H,10,11)(H,12,13)
InChIKey
PCRTTZBNPQBQCD-UHFFFAOYSA-N
Canonic Smiles
O=C(C(=O)O)Nc1ccc(cc1)F
Isomeric Smiles
C(=O)(C(=O)O)Nc1ccc(F)cc1
Calculated Properties
JChem
Acid pKa
2.249821
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.7607806
LogD (pH = 7.4)
-2.20619
Log P
1.3132522
Molar Refractivity
42.9323
Polarizability
15.575844
Polar Surface Area
66.4
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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