Molecule

ID:115617

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅N₅OS
Molecular Mass
253.324
Exact Mass
253.09973113
Charge
0
InChI
InChI=1S/C10H15N5OS/c1-4-15-6-7(9(13-15)16-5-2)8-11-12-10(17)14(8)3/h6H,4-5H2,1-3H3,(H,12,17)
InChIKey
XWDVOZGKWHWLGU-UHFFFAOYSA-N
Canonic Smiles
CCOc1nn(cc1c1nnc(n1C)S)CC
Isomeric Smiles
c1(c2c(nn(c2)CC)OCC)n(c(nn1)S)C
Calculated Properties
JChem
Acid pKa
7.7892838
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.4963298
LogD (pH = 7.4)
1.356462
Log P
1.4984899
Molar Refractivity
91.8877
Polarizability
26.166977
Polar Surface Area
57.76
Rotatable Bonds
4
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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