Molecule

ID:53468

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)10-6-9-4-5-13-6/h4-5H,1-3H3,(H,9,10,11)
InChIKey
NCJXQSNROJRSSL-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)Nc1nccs1
Isomeric Smiles
c1(NC(=O)OC(C)(C)C)nccs1
Calculated Properties
JChem
Acid pKa
12.118458
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2271879
LogD (pH = 7.4)
2.227241
Log P
2.2272499
Molar Refractivity
51.0319
Polarizability
19.290127
Polar Surface Area
51.22
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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