Molecule

ID:35812

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₂S
Molecular Mass
212.26878
Exact Mass
212.06194863
Charge
0
InChI
InChI=1S/C9H12N2O2S/c1-2-3-14-9-5-7(10)4-8(6-9)11(12)13/h4-6H,2-3,10H2,1H3
InChIKey
WHOCGHKSHYHXDO-UHFFFAOYSA-N
Canonic Smiles
CCCSc1cc(N)cc(c1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(cc(c1)SCCC)N)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4879718
LogD (pH = 7.4)
2.4880724
Log P
2.4880736
Molar Refractivity
60.1638
Polarizability
21.908014
Polar Surface Area
71.84
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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