Molecule

ID:95643

General Information
Structure
MolImage
Molecular Formula
C₁₄H₇F₂N₅O
Molecular Mass
299.2350864
Exact Mass
299.06186631
Charge
0
InChI
InChI=1S/C14H7F2N5O/c15-10-5-6-12(13(16)9(10)7-17)19-14(22)8-3-1-2-4-11(8)20-21-18/h1-6H,(H,19,22)
InChIKey
XJTVBHGYHOESKM-UHFFFAOYSA-N
Canonic Smiles
[N-]=[N+]=Nc1ccccc1C(=O)Nc1ccc(c(c1F)C#N)F
Isomeric Smiles
[N+](=[N-])=Nc1ccccc1C(=O)Nc1ccc(c(c1F)C#N)F
Calculated Properties
JChem
Acid pKa
4.2401404
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
5.0467234
LogD (pH = 7.4)
4.98329
Log P
3.4755259
Molar Refractivity
98.1062
Polarizability
26.5061
Polar Surface Area
90.27
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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