Molecule

ID:27744

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₃S₂
Molecular Mass
267.41348
Exact Mass
267.08638956
Charge
0
InChI
InChI=1S/C12H17N3S2/c1-3-5-10-7-9(8-17-10)11-13-14-12(16)15(11)6-4-2/h7-8H,3-6H2,1-2H3,(H,14,16)
InChIKey
QAIPNROHLSYNDJ-UHFFFAOYSA-N
Canonic Smiles
CCCc1scc(c1)c1nnc(n1CCC)S
Isomeric Smiles
n1(c(c2cc(sc2)CCC)nnc1S)CCC
Calculated Properties
JChem
Acid pKa
8.12357
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.1139565
LogD (pH = 7.4)
4.042886
Log P
4.114998
Molar Refractivity
87.2701
Polarizability
29.146559
Polar Surface Area
30.71
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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