Molecule

ID:42807

General Information
Structure
MolImage
Molecular Formula
C₈H₅FN₂O₂
Molecular Mass
180.1359032
Exact Mass
180.03350563
Charge
0
InChI
InChI=1S/C8H5FN2O2/c9-5-1-2-7-10-6(8(12)13)4-11(7)3-5/h1-4H,(H,12,13)
InChIKey
ZZRCDROTHZQIGY-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc2n(c1)cc(n2)C(=O)O
Isomeric Smiles
c1(nc2n(c1)cc(cc2)F)C(=O)O
Calculated Properties
JChem
Acid pKa
2.0131605
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.0525655
LogD (pH = 7.4)
-2.3516152
Log P
-0.69861436
Molar Refractivity
43.037
Polarizability
15.452618
Polar Surface Area
54.6
Rotatable Bonds
1
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
No Data Available
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Molecule Details
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References
Bioactivity
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