Molecule

ID:13008

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N₃O₄S
Molecular Mass
245.25564
Exact Mass
245.04702685
Charge
0
InChI
InChI=1S/C8H11N3O4S/c12-6(13)5-15-8-7(9-16-10-8)11-1-3-14-4-2-11/h1-5H2,(H,12,13)
InChIKey
ZWMFBTMNSSMSGD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1nsnc1N1CCOCC1
Isomeric Smiles
c1(c(nsn1)N1CCOCC1)OCC(=O)O
Calculated Properties
JChem
Acid pKa
3.3696237
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
-1.3627379
LogD (pH = 7.4)
-2.6560802
Log P
0.75446796
Molar Refractivity
57.5121
Polarizability
20.893353
Polar Surface Area
84.78
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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