Molecule

ID:33619

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇N₃O₄S
Molecular Mass
287.33538
Exact Mass
287.09397704
Charge
0
InChI
InChI=1S/C11H17N3O4S/c1-7(2)3-4-12-10(17)11-13-8(14-18-11)5-19-6-9(15)16/h7H,3-6H2,1-2H3,(H,12,17)(H,15,16)
InChIKey
XSWPLOFBPMFKRU-UHFFFAOYSA-N
Canonic Smiles
CC(CCNC(=O)c1onc(n1)CSCC(=O)O)C
Isomeric Smiles
c1(nc(no1)CSCC(=O)O)C(=O)NCCC(C)C
Calculated Properties
JChem
Acid pKa
3.4078789
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.0633825
LogD (pH = 7.4)
-2.4271283
Log P
1.018681
Molar Refractivity
71.8854
Polarizability
26.774824
Polar Surface Area
105.32
Rotatable Bonds
8
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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