Molecule

ID:115613

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₅OS
Molecular Mass
239.29742
Exact Mass
239.08408106
Charge
0
InChI
InChI=1S/C9H13N5OS/c1-4-14-7(10-11-9(14)16)6-5-13(2)12-8(6)15-3/h5H,4H2,1-3H3,(H,11,16)
InChIKey
DQLYITDFYNJJQM-UHFFFAOYSA-N
Canonic Smiles
COc1nn(cc1c1nnc(n1CC)S)C
Isomeric Smiles
c1(c2c(nn(c2)C)OC)n(c(nn1)S)CC
Calculated Properties
JChem
Acid pKa
7.722866
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.1391695
LogD (pH = 7.4)
0.98041856
Log P
1.1416819
Molar Refractivity
87.1391
Polarizability
24.332724
Polar Surface Area
57.76
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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