Molecule

ID:55882

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁N₃OS₂
Molecular Mass
335.48744
Exact Mass
335.11260431
Charge
0
InChI
InChI=1S/C16H21N3OS2/c21-16-18-17-15(19(16)9-11-5-4-8-20-11)13-10-22-14-7-3-1-2-6-12(13)14/h10-11H,1-9H2,(H,18,21)
InChIKey
YZJULCVAXFVLTL-UHFFFAOYSA-N
Canonic Smiles
Sc1nnc(n1CC1CCCO1)c1csc2c1CCCCC2
Isomeric Smiles
n1(c(c2c3c(sc2)CCCCC3)nnc1S)CC1OCCC1
Calculated Properties
JChem
Acid pKa
8.082376
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.1473856
LogD (pH = 7.4)
4.069898
Log P
4.148521
Molar Refractivity
104.0922
Polarizability
35.67281
Polar Surface Area
39.94
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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