Molecule

ID:60269

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₂S
Molecular Mass
212.26878
Exact Mass
212.06194863
Charge
0
InChI
InChI=1S/C9H12N2O2S/c12-8(13)7-5-14-9(11-7)10-6-3-1-2-4-6/h5-6H,1-4H2,(H,10,11)(H,12,13)
InChIKey
SHPOJMUZHLUQPG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1csc(n1)NC1CCCC1
Isomeric Smiles
c1(nc(sc1)NC1CCCC1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9340699
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.6037905
LogD (pH = 7.4)
-1.0141377
Log P
2.1872017
Molar Refractivity
54.2309
Polarizability
20.15824
Polar Surface Area
62.22
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
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References
Bioactivity
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