Molecule

ID:31928

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅N₃O₄S
Molecular Mass
261.2981
Exact Mass
261.07832698
Charge
0
InChI
InChI=1S/C9H15N3O4S/c1-6-9(17(15,16)11(3)4)7(2)12(10-6)5-8(13)14/h5H2,1-4H3,(H,13,14)
InChIKey
BEXBBTVJDXWDMM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1nc(c(c1C)S(=O)(=O)N(C)C)C
Isomeric Smiles
c1(S(=O)(=O)N(C)C)c(n(nc1C)CC(=O)O)C
Calculated Properties
JChem
Acid pKa
3.2220297
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-3.0307086
LogD (pH = 7.4)
-4.1851053
Log P
-0.9979154
Molar Refractivity
72.7385
Polarizability
24.010746
Polar Surface Area
92.5
Rotatable Bonds
3
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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