Molecule

ID:43847

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃O₄S
Molecular Mass
297.3302
Exact Mass
297.07832698
Charge
0
InChI
InChI=1S/C12H15N3O4S/c1-3-19-11(18)9-6-20-12(13-9)15-10(17)8(4-5-16)7(2)14-15/h6,14,16H,3-5H2,1-2H3
InChIKey
GKSFJOKSVQRZCM-UHFFFAOYSA-N
Canonic Smiles
OCCc1c(C)[nH]n(c1=O)c1scc(n1)C(=O)OCC
Isomeric Smiles
n1(c2nc(cs2)C(=O)OCC)c(=O)c(c([nH]1)C)CCO
Calculated Properties
JChem
Acid pKa
7.3883286
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.56425077
LogD (pH = 7.4)
0.28841144
Log P
0.56949633
Molar Refractivity
84.1054
Polarizability
27.605984
Polar Surface Area
91.76
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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