Molecule

ID:116615

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₅OS
Molecular Mass
273.31364
Exact Mass
273.068431
Charge
0
InChI
InChI=1S/C12H11N5OS/c1-2-18-9-5-3-8(4-6-9)17-11-10(15-16-17)12(19)14-7-13-11/h3-7H,2H2,1H3,(H,13,14,19)
InChIKey
MNKOZNQWJFMJRI-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)n1nnc2c1ncnc2S
Isomeric Smiles
n1(nnc2c1ncnc2S)c1ccc(cc1)OCC
Calculated Properties
JChem
Acid pKa
7.285293
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.4068718
LogD (pH = 7.4)
2.072205
Log P
2.4136698
Molar Refractivity
74.8844
Polarizability
29.019354
Polar Surface Area
65.72
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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