Molecule

ID:115557

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₉N₅OS₂
Molecular Mass
301.43146
Exact Mass
301.10310225
Charge
0
InChI
InChI=1S/C11H19N5OS2/c1-8(2)13-9(17)7-18-11-15-14-10(19-11)16-5-3-12-4-6-16/h8,12H,3-7H2,1-2H3,(H,13,17)
InChIKey
BIIXELTZEZUNIT-UHFFFAOYSA-N
Canonic Smiles
CC(NC(=O)CSc1nnc(s1)N1CCNCC1)C
Isomeric Smiles
c1(sc(nn1)SCC(=O)NC(C)C)N1CCNCC1
Calculated Properties
JChem
Acid pKa
14.672863
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.2023125
LogD (pH = 7.4)
-0.5676802
Log P
0.6738904
Molar Refractivity
80.3972
Polarizability
30.101578
Polar Surface Area
70.15
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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