Molecule

ID:10264

General Information
Structure
MolImage
Molecular Formula
C₇H₆F₂N₂O
Molecular Mass
172.1321464
Exact Mass
172.04481926
Charge
0
InChI
InChI=1S/C7H6F2N2O/c8-5-3-1-2-4(6(5)9)7(12)11-10/h1-3H,10H2,(H,11,12)
InChIKey
OTAQPODTRVCAKB-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cccc(c1F)F
Isomeric Smiles
c1ccc(c(c1C(=O)NN)F)F
Calculated Properties
JChem
Acid pKa
12.1359215
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.8121717
LogD (pH = 7.4)
0.812799
Log P
0.8128143
Molar Refractivity
40.0533
Polarizability
14.134986
Polar Surface Area
55.12
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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