Molecule

ID:53072

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₂S
Molecular Mass
212.26878
Exact Mass
212.06194863
Charge
0
InChI
InChI=1S/C9H12N2O2S/c1-2-13-9(12)8-5-7-6-14-4-3-11(7)10-8/h5H,2-4,6H2,1H3
InChIKey
XCDXZBOCFHTGBZ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1nn2c(c1)CSCC2
Isomeric Smiles
C1Cn2c(CS1)cc(n2)C(=O)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.1511531
LogD (pH = 7.4)
1.1511532
Log P
1.1511532
Molar Refractivity
67.1245
Polarizability
21.227644
Polar Surface Area
44.12
Rotatable Bonds
3
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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