Molecule

ID:60336

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₄O₃S
Molecular Mass
282.31886
Exact Mass
282.07866133
Charge
0
InChI
InChI=1S/C11H14N4O3S/c1-4-17-10(16)9-8(6(2)18-15-9)5-19-11-12-7(3)13-14-11/h4-5H2,1-3H3,(H,12,13,14)
InChIKey
NEJVBXZFDNSWIO-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1noc(c1CSc1nnc([nH]1)C)C
Isomeric Smiles
[nH]1c(nnc1C)SCc1c(onc1C(=O)OCC)C
Calculated Properties
JChem
Acid pKa
9.448278
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0601519
LogD (pH = 7.4)
1.0573863
Log P
1.0607932
Molar Refractivity
73.5573
Polarizability
26.684
Polar Surface Area
93.9
Rotatable Bonds
6
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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