Molecule

ID:100287

General Information
Structure
MolImage
Molecular Formula
C₈H₅FN₂O₂
Molecular Mass
180.1359032
Exact Mass
180.03350563
Charge
0
InChI
InChI=1S/C8H5FN2O2/c9-8-2-1-7(11(12)13)5-6(8)3-4-10/h1-2,5H,3H2
InChIKey
SQSDEFBOBWGPAS-UHFFFAOYSA-N
Canonic Smiles
N#CCc1cc(ccc1F)[N+](=O)[O-]
Isomeric Smiles
N#CCc1c(ccc(c1)[N+](=O)[O-])F
Calculated Properties
JChem
Acid pKa
10.413796
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.7516237
LogD (pH = 7.4)
1.751209
Log P
1.7516291
Molar Refractivity
42.8818
Polarizability
15.526526
Polar Surface Area
66.93
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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