Molecule

ID:10866

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₂S
Molecular Mass
212.26878
Exact Mass
212.06194863
Charge
0
InChI
InChI=1S/C9H12N2O2S/c1-6-5-7(2)11-9(10-6)14-4-3-8(12)13/h5H,3-4H2,1-2H3,(H,12,13)
InChIKey
MULFLAMWNBZYLU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCSc1nc(C)cc(n1)C
Isomeric Smiles
c1(nc(cc(n1)C)C)SCCC(=O)O
Calculated Properties
JChem
Acid pKa
3.0138953
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.5930049
LogD (pH = 7.4)
-2.078864
Log P
0.47154891
Molar Refractivity
55.4434
Polarizability
21.217388
Polar Surface Area
63.08
Rotatable Bonds
4
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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