Molecule

ID:51919

General Information
Structure
MolImage
Molecular Formula
C₉H₅F₃N₄O
Molecular Mass
242.1574096
Exact Mass
242.04154546
Charge
0
InChI
InChI=1S/C9H5F3N4O/c10-9(11,12)5-4-6(17)16-8(15-5)7-13-2-1-3-14-7/h1-4H,(H,15,16,17)
InChIKey
FAHNBQPDEIOEGI-UHFFFAOYSA-N
Canonic Smiles
Oc1nc(nc(c1)C(F)(F)F)c1ncccn1
Isomeric Smiles
c1(nc(cc(n1)C(F)(F)F)O)c1ncccn1
Calculated Properties
JChem
H Donor
1
LogD (pH = 5.5)
2.7832773
LogD (pH = 7.4)
2.783187
Log P
2.7832785
Molar Refractivity
72.9687
Polarizability
18.399748
Polar Surface Area
71.79
Rotatable Bonds
2
Lipinski's Rule of Five
true
Acid pKa
11.063984
H Acceptors
5
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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