Molecule

ID:133994

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂N₂OS₂
Molecular Mass
204.31298
Exact Mass
204.03910501
Charge
0
InChI
InChI=1S/C7H12N2OS2/c1-9-6(10)5(3-4-12-2)8-7(9)11/h5H,3-4H2,1-2H3,(H,8,11)
InChIKey
GQSMFARWFJRERX-UHFFFAOYSA-N
Canonic Smiles
CSCCC1NC(=S)N(C1=O)C
Isomeric Smiles
CN1C(=O)C(NC1=S)CCSC
Calculated Properties
JChem
Acid pKa
11.071825
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.8835141
LogD (pH = 7.4)
0.88342386
Log P
0.8835178
Molar Refractivity
55.5163
Polarizability
21.741531
Polar Surface Area
32.34
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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