Molecule

ID:28055

General Information
Structure
Molecular Formula
C₁₁H₁₂FN₃OS
Molecular Mass
253.2958832
Exact Mass
253.06851124
Charge
0
InChI
InChI=1S/C11H12FN3OS/c1-7(10-13-14-11(17)15(10)2)16-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,14,17)
InChIKey
NZSMGJBFIRXGBF-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)OC(c1nnc(n1C)S)C
Isomeric Smiles
n1(c(nnc1S)C(Oc1ccc(F)cc1)C)C
Calculated Properties
JChem
Acid pKa
7.237033
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2392855
LogD (pH = 7.4)
1.8798424
Log P
2.246892
Molar Refractivity
66.7219
Polarizability
24.752108
Polar Surface Area
39.94
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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