Molecule

ID:37461

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅N₃O₂S
Molecular Mass
241.31
Exact Mass
241.08849774
Charge
0
InChI
InChI=1S/C10H15N3O2S/c1-3-13-4-7(6(2)12-13)9-11-8(5-16-9)10(14)15/h4,8-9,11H,3,5H2,1-2H3,(H,14,15)
InChIKey
KKLBTWRDGHHNJP-UHFFFAOYSA-N
Canonic Smiles
Cc1nn(cc1C1NC(CS1)C(=O)O)CC
Isomeric Smiles
N1C(CSC1c1c(nn(c1)CC)C)C(=O)O
Calculated Properties
JChem
Acid pKa
2.9658847
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.5271173
LogD (pH = 7.4)
-2.404004
Log P
-1.490241
Molar Refractivity
73.5149
Polarizability
24.282986
Polar Surface Area
67.15
Rotatable Bonds
3
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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