Molecule

ID:115221

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂OS₂
Molecular Mass
228.33438
Exact Mass
228.03910501
Charge
0
InChI
InChI=1S/C9H12N2OS2/c1-3-11-8(12)7-6(10-9(11)13)4-5(2)14-7/h5H,3-4H2,1-2H3,(H,10,13)
InChIKey
JPYCWPSSUPBOCJ-UHFFFAOYSA-N
Canonic Smiles
CCn1c(S)nc2c(c1=O)SC(C2)C
Isomeric Smiles
c12c(=O)n(c(nc1CC(S2)C)S)CC
Calculated Properties
JChem
Acid pKa
6.6821556
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6291264
LogD (pH = 7.4)
0.9993227
Log P
1.6547294
Molar Refractivity
63.4928
Polarizability
23.729404
Polar Surface Area
32.67
Rotatable Bonds
1
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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