Molecule

ID:97679

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇F₂N₃O₂
Molecular Mass
239.1782864
Exact Mass
239.05063292
Charge
0
InChI
InChI=1S/C10H7F2N3O2/c11-10(12)8-9(15(16)17)7(13-14-8)6-4-2-1-3-5-6/h1-5,10H,(H,13,14)
InChIKey
KUGNZJQBVWLMFO-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c([nH]nc1C(F)F)c1ccccc1
Isomeric Smiles
[nH]1nc(c(c1c1ccccc1)[N+](=O)[O-])C(F)F
Calculated Properties
JChem
Acid pKa
7.789655
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3285155
LogD (pH = 7.4)
2.1864808
Log P
2.3306847
Molar Refractivity
56.8141
Polarizability
21.31382
Polar Surface Area
74.5
Rotatable Bonds
3
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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