Molecule

ID:59192

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂O₂S
Molecular Mass
200.25808
Exact Mass
200.06194863
Charge
0
InChI
InChI=1S/C8H12N2O2S/c11-7(12)2-1-6-5-10-3-4-13-8(10)9-6/h6H,1-5H2,(H,11,12)
InChIKey
QKWSEWAHYIEGGG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCC1CN2C(=N1)SCC2
Isomeric Smiles
C1SC2=NC(CN2C1)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.9648767
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.0169902
LogD (pH = 7.4)
-1.164635
Log P
-1.0151904
Molar Refractivity
51.0048
Polarizability
19.534698
Polar Surface Area
52.9
Rotatable Bonds
3
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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