Molecule

ID:96065

General Information
Structure
Molecular Formula
C₁₄H₁₀FN₅O₂S
Molecular Mass
331.3249032
Exact Mass
331.05392381
Charge
0
InChI
InChI=1S/C14H10FN5O2S/c15-10-2-4-11(5-3-10)17-14(23)18-16-8-9-1-6-12-13(7-9)20(21)22-19-12/h1-8H,(H2,17,18,23)
InChIKey
SXGVQFIEPJOLAR-UHFFFAOYSA-N
Canonic Smiles
S=C(Nc1ccc(cc1)F)N/N=C/c1ccc2c(c1)[n+]([O-])on2
Isomeric Smiles
[n+]1(c2c(no1)ccc(c2)/C=N/NC(=S)Nc1ccc(cc1)F)[O-]
Calculated Properties
JChem
Acid pKa
9.359126
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.5549047
LogD (pH = 7.4)
3.5503707
Log P
3.555
Molar Refractivity
110.2813
Polarizability
32.841522
Polar Surface Area
87.91
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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