Molecule

ID:58954

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₄O₂S
Molecular Mass
236.25042
Exact Mass
236.03679652
Charge
0
InChI
InChI=1S/C9H8N4O2S/c16-9-10-11-12-13(9)6-1-2-7-8(5-6)15-4-3-14-7/h1-2,5H,3-4H2,(H,10,12,16)
InChIKey
DILPOVAXGZUMTO-UHFFFAOYSA-N
Canonic Smiles
Sc1nnnn1c1ccc2c(c1)OCCO2
Isomeric Smiles
n1nn(c(n1)S)c1ccc2OCCOc2c1
Calculated Properties
JChem
Acid pKa
7.132727
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.2916378
LogD (pH = 7.4)
0.87546843
Log P
1.3012599
Molar Refractivity
61.4334
Polarizability
23.080912
Polar Surface Area
62.06
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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