Molecule

ID:11527

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₂S
Molecular Mass
212.26878
Exact Mass
212.06194863
Charge
0
InChI
InChI=1S/C9H12N2O2S/c1-5-4-6(2)11-9(10-5)14-7(3)8(12)13/h4,7H,1-3H3,(H,12,13)
InChIKey
OFYICVNRPJIHRH-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)O)Sc1nc(C)cc(n1)C
Isomeric Smiles
c1(nc(cc(n1)C)C)SC(C(=O)O)C
Calculated Properties
JChem
Acid pKa
2.8199284
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.6618801
LogD (pH = 7.4)
-2.025007
Log P
0.5620578
Molar Refractivity
55.3363
Polarizability
21.219492
Polar Surface Area
63.08
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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