Molecule

ID:126232

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₄S
Molecular Mass
244.26758
Exact Mass
244.05177787
Charge
0
InChI
InChI=1S/C9H12N2O4S/c1-7-4-5-8(11(12)13)6-9(7)16(14,15)10(2)3/h4-6H,1-3H3
InChIKey
IFIUFCJFLGCQPH-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1S(=O)(=O)N(C)C)[N+](=O)[O-]
Isomeric Smiles
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)C
Calculated Properties
JChem
LogD (pH = 7.4)
1.48
LogD (pH = 5.5)
1.48
Log P
1.48
Rotatable Bonds
2
H Donor
0
H Acceptors
4
Lipinski's Rule of Five
true
Polar Surface Area
80.52
Polarizability
23.10
Molar Refractivity
59.37
LOG S
-2.41
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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