Molecule

ID:70819

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂O₂S
Molecular Mass
200.25808
Exact Mass
200.06194863
Charge
0
InChI
InChI=1S/C8H12N2O2S/c1-8(2,3)12-7(11)10-6-4-13-5-9-6/h4-5H,1-3H3,(H,10,11)
InChIKey
NNPOFSOQPYVUDW-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ncsc1)OC(C)(C)C
Isomeric Smiles
C(=O)(Nc1ncsc1)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
12.642408
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1374395
LogD (pH = 7.4)
2.1374547
Log P
2.1374574
Molar Refractivity
51.8721
Polarizability
19.281517
Polar Surface Area
51.22
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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