Molecule

ID:27767

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N₃S₂
Molecular Mass
279.42418
Exact Mass
279.08638956
Charge
0
InChI
InChI=1S/C13H17N3S2/c1-3-16-12(14-15-13(16)17)10-7-18-11-6-8(2)4-5-9(10)11/h7-8H,3-6H2,1-2H3,(H,15,17)
InChIKey
UYBKIDBXIWDHQS-UHFFFAOYSA-N
Canonic Smiles
CCn1c(S)nnc1c1csc2c1CCC(C2)C
Isomeric Smiles
c1(c2c3c(sc2)CC(CC3)C)n(c(nn1)S)CC
Calculated Properties
JChem
Acid pKa
8.139112
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.928187
LogD (pH = 7.4)
3.8594043
Log P
3.9291902
Molar Refractivity
90.5337
Polarizability
30.176828
Polar Surface Area
30.71
Rotatable Bonds
2
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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