Molecule

ID:58947

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉N₃O₂S
Molecular Mass
235.26236
Exact Mass
235.04154754
Charge
0
InChI
InChI=1S/C10H9N3O2S/c1-6-11-12-10(16)13(6)7-2-3-8-9(4-7)15-5-14-8/h2-4H,5H2,1H3,(H,12,16)
InChIKey
BDNGMUDYJBIRJM-UHFFFAOYSA-N
Canonic Smiles
Cc1nnc(n1c1ccc2c(c1)OCO2)S
Isomeric Smiles
n1nc(n(c1C)c1cc2OCOc2cc1)S
Calculated Properties
JChem
Acid pKa
7.442424
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.89922446
LogD (pH = 7.4)
0.63488334
Log P
0.9043
Molar Refractivity
71.9133
Polarizability
23.843117
Polar Surface Area
49.17
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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