Molecule

ID:115720

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₃O₃S
Molecular Mass
283.34668
Exact Mass
283.09906242
Charge
0
InChI
InChI=1S/C12H17N3O3S/c16-10(17)6-9-7-19-12(14-9)15-11(18)13-8-4-2-1-3-5-8/h7-8H,1-6H2,(H,16,17)(H2,13,14,15,18)
InChIKey
JOMOUFOHAAQLLX-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1scc(n1)CC(=O)O)NC1CCCCC1
Isomeric Smiles
c1(nc(CC(=O)O)cs1)NC(=O)NC1CCCCC1
Calculated Properties
JChem
Acid pKa
3.6029325
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.3743767
LogD (pH = 7.4)
-1.0752918
Log P
2.2669985
Molar Refractivity
71.1259
Polarizability
26.939762
Polar Surface Area
91.32
Rotatable Bonds
4
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
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Molecule Details
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References
Bioactivity
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