Molecule

ID:115749

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₂S
Molecular Mass
212.26878
Exact Mass
212.06194863
Charge
0
InChI
InChI=1S/C9H12N2O2S/c1-2-13-8(12)5-7-6-14-9-10-3-4-11(7)9/h6H,2-5H2,1H3
InChIKey
IWXSEVRNVJJFOY-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)Cc1csc2=NCCn12
Isomeric Smiles
c12=NCCn1c(CC(=O)OCC)cs2
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.16575252
LogD (pH = 7.4)
0.43580425
Log P
0.4529276
Molar Refractivity
56.5832
Polarizability
21.359236
Polar Surface Area
41.9
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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