Molecule

ID:115173

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉N₃O₃S
Molecular Mass
297.37326
Exact Mass
297.11471248
Charge
0
InChI
InChI=1S/C13H19N3O3S/c1-5-19-12(18)11(17)14-10-8-6-20-7-9(8)15-16(10)13(2,3)4/h5-7H2,1-4H3,(H,14,17)
InChIKey
SJTGMCYRFGAIDI-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(=O)Nc1c2CSCc2nn1C(C)(C)C
Isomeric Smiles
c1(n(nc2c1CSC2)C(C)(C)C)NC(=O)C(=O)OCC
Calculated Properties
JChem
Acid pKa
11.247585
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8700774
LogD (pH = 7.4)
1.8700317
Log P
1.8700905
Molar Refractivity
89.8714
Polarizability
29.826595
Polar Surface Area
73.22
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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