Molecule

ID:97359

General Information
Structure
Molecular Formula
C₈H₅FN₂O₂
Molecular Mass
180.1359032
Exact Mass
180.03350563
Charge
0
InChI
InChI=1S/C8H5FN2O2/c9-7-5-6(3-4-10)1-2-8(7)11(12)13/h1-2,5H,3H2
InChIKey
MWYMXAMNWIADMW-UHFFFAOYSA-N
Canonic Smiles
N#CCc1ccc(c(c1)F)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c(cc(cc1)CC#N)F)[O-]
Calculated Properties
JChem
Acid pKa
12.534056
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.7516291
LogD (pH = 7.4)
1.7516259
Log P
1.7516291
Molar Refractivity
43.886
Polarizability
15.527989
Polar Surface Area
69.61
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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