Molecule

ID:18482

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₂S₂
Molecular Mass
224.34568
Exact Mass
224.04419039
Charge
0
InChI
InChI=1S/C10H12N2S2/c1-3-7-4-5-8(14-7)9-6(2)13-10(11)12-9/h4-5H,3H2,1-2H3,(H2,11,12)
InChIKey
ODDAFZZILOIXKD-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc(s1)c1nc(sc1C)N
Isomeric Smiles
c1(nc(sc1C)N)c1sc(cc1)CC
Calculated Properties
JChem
Acid pKa
17.562063
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.0047526
LogD (pH = 7.4)
4.033497
Log P
4.033877
Molar Refractivity
61.7308
Polarizability
24.20769
Polar Surface Area
38.91
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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