Molecule

ID:52680

General Information
Structure
MolImage
Molecular Formula
C₇H₆FNO₃
Molecular Mass
171.1258432
Exact Mass
171.03317128
Charge
0
InChI
InChI=1S/C7H6FNO3/c1-12-4-2-3-9-6(8)5(4)7(10)11/h2-3H,1H3,(H,10,11)
InChIKey
WHEHLONNPASLOU-UHFFFAOYSA-N
Canonic Smiles
COc1ccnc(c1C(=O)O)F
Isomeric Smiles
c1(ccnc(c1C(=O)O)F)OC
Calculated Properties
JChem
Acid pKa
5.2266893
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.33351618
LogD (pH = 7.4)
-1.3653826
Log P
0.79211766
Molar Refractivity
38.8516
Polarizability
14.171699
Polar Surface Area
59.42
Rotatable Bonds
2
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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