Molecule

ID:27735

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N₃OS₂
Molecular Mass
295.42358
Exact Mass
295.08130418
Charge
0
InChI
InChI=1S/C13H17N3OS2/c1-2-11-6-9(8-19-11)12-14-15-13(18)16(12)7-10-4-3-5-17-10/h6,8,10H,2-5,7H2,1H3,(H,15,18)
InChIKey
RDUXSZMLSLXXEX-UHFFFAOYSA-N
Canonic Smiles
CCc1scc(c1)c1nnc(n1CC1CCCO1)S
Isomeric Smiles
n1(c(c2cc(sc2)CC)nnc1S)CC1OCCC1
Calculated Properties
JChem
Acid pKa
7.986863
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.2082813
LogD (pH = 7.4)
3.113889
Log P
3.2096882
Molar Refractivity
91.6512
Polarizability
30.964537
Polar Surface Area
39.94
Rotatable Bonds
4
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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