Molecule

ID:116639

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₅S
Molecular Mass
257.31424
Exact Mass
257.07351638
Charge
0
InChI
InChI=1S/C12H11N5S/c1-7-3-8(2)5-9(4-7)17-11-10(15-16-17)12(18)14-6-13-11/h3-6H,1-2H3,(H,13,14,18)
InChIKey
FSURVIOKHANVKL-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)cc(c1)n1nnc2c1ncnc2S
Isomeric Smiles
n1(nnc2c1ncnc2S)c1cc(cc(c1)C)C
Calculated Properties
JChem
Acid pKa
7.723878
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.238885
LogD (pH = 7.4)
3.080421
Log P
3.241376
Molar Refractivity
73.755
Polarizability
28.19241
Polar Surface Area
56.49
Rotatable Bonds
1
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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