Molecule

ID:58918

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₂S
Molecular Mass
212.26878
Exact Mass
212.06194863
Charge
0
InChI
InChI=1S/C9H12N2O2S/c1-6-7(2-4-12)8(13)10-9-11(6)3-5-14-9/h12H,2-5H2,1H3
InChIKey
LMLYCIGWWHJIBW-UHFFFAOYSA-N
Canonic Smiles
OCCc1c(=O)nc2n(c1C)CCS2
Isomeric Smiles
c1(c(n2c(nc1=O)SCC2)C)CCO
Calculated Properties
JChem
Acid pKa
15.907325
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.039887693
LogD (pH = 7.4)
-0.03988769
Log P
-0.039887685
Molar Refractivity
57.3038
Polarizability
21.291122
Polar Surface Area
52.9
Rotatable Bonds
2
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
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Molecule Details
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References
Bioactivity
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