Molecule

ID:58554

General Information
Structure
Molecular Formula
C₁₀H₉FN₄OS
Molecular Mass
252.2680632
Exact Mass
252.04811015
Charge
0
InChI
InChI=1S/C10H9FN4OS/c11-6-1-3-7(4-2-6)13-9(16)10-15-14-8(5-12)17-10/h1-4H,5,12H2,(H,13,16)
InChIKey
AKPAKSKEYNIYBT-UHFFFAOYSA-N
Canonic Smiles
NCc1nnc(s1)C(=O)Nc1ccc(cc1)F
Isomeric Smiles
s1c(nnc1C(=O)Nc1ccc(cc1)F)CN
Calculated Properties
JChem
Acid pKa
8.883191
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.80923206
LogD (pH = 7.4)
0.4359951
Log P
0.5593584
Molar Refractivity
64.4167
Polarizability
23.038471
Polar Surface Area
80.9
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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