Molecule

ID:124803

General Information
Structure
MolImage
Molecular Formula
C₈H₅FN₂O₂
Molecular Mass
180.1359032
Exact Mass
180.03350563
Charge
0
InChI
InChI=1S/C8H5FN2O2/c9-7-6(8(12)13)10-5-3-1-2-4-11(5)7/h1-4H,(H,12,13)
InChIKey
RPGXDJQIUNYMAG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nc2n(c1F)cccc2
Isomeric Smiles
c1(c(n2c(n1)cccc2)F)C(=O)O
Calculated Properties
JChem
Acid pKa
4.070386
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.70538515
LogD (pH = 7.4)
-2.3406618
Log P
0.6529849
Molar Refractivity
42.9915
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
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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