Molecule

ID:58800

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₂S
Molecular Mass
212.26878
Exact Mass
212.06194863
Charge
0
InChI
InChI=1S/C9H12N2O2S/c1-2-5-14-7-3-4-9(11(12)13)8(10)6-7/h3-4,6H,2,5,10H2,1H3
InChIKey
NLCPQMUVBQILMA-UHFFFAOYSA-N
Canonic Smiles
CCCSc1ccc(c(c1)N)[N+](=O)[O-]
Isomeric Smiles
c1c(ccc(c1N)[N+](=O)[O-])SCCC
Calculated Properties
JChem
Acid pKa
15.250543
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.1380732
LogD (pH = 7.4)
3.1380737
Log P
3.1380737
Molar Refractivity
60.1638
Polarizability
21.910103
Polar Surface Area
71.84
Rotatable Bonds
4
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
References
Bioactivity
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