Molecule

ID:35609

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃O₃S
Molecular Mass
253.27764
Exact Mass
253.05211223
Charge
0
InChI
InChI=1S/C10H11N3O3S/c1-3-16-9(15)5-7-12-13-8(14)4-6(2)11-10(13)17-7/h4H,3,5H2,1-2H3
InChIKey
MQMVOCWCDBOYOM-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)Cc1nn2c(s1)nc(cc2=O)C
Isomeric Smiles
n12c(sc(n1)CC(=O)OCC)nc(cc2=O)C
Calculated Properties
JChem
Acid pKa
17.837448
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.3689387
LogD (pH = 7.4)
1.3689387
Log P
1.3689387
Molar Refractivity
64.2238
Polarizability
24.082888
Polar Surface Area
71.33
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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