Molecule

ID:33617

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₃O₄S
Molecular Mass
299.34608
Exact Mass
299.09397704
Charge
0
InChI
InChI=1S/C12H17N3O4S/c16-10(17)8-20-7-9-13-11(19-14-9)12(18)15-5-3-1-2-4-6-15/h1-8H2,(H,16,17)
InChIKey
GWXZRJTZORDHAJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSCc1noc(n1)C(=O)N1CCCCCC1
Isomeric Smiles
c1(nc(no1)CSCC(=O)O)C(=O)N1CCCCCC1
Calculated Properties
JChem
Acid pKa
3.362588
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.2268877
LogD (pH = 7.4)
-2.5595298
Log P
0.89865667
Molar Refractivity
75.1029
Polarizability
27.890287
Polar Surface Area
96.53
Rotatable Bonds
5
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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