Molecule

ID:87213

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₄S
Molecular Mass
244.26758
Exact Mass
244.05177787
Charge
0
InChI
InChI=1S/C9H12N2O4S/c1-7(2)10-16(14,15)9-6-4-3-5-8(9)11(12)13/h3-7,10H,1-2H3
InChIKey
AGNODYCWEZDMHI-UHFFFAOYSA-N
Canonic Smiles
CC(NS(=O)(=O)c1ccccc1[N+](=O)[O-])C
Isomeric Smiles
[N+](=O)(c1ccccc1S(=O)(=O)NC(C)C)[O-]
Calculated Properties
JChem
Acid pKa
8.622455
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.5160297
LogD (pH = 7.4)
1.4940056
Log P
1.5163199
Molar Refractivity
59.6047
Polarizability
23.094725
Polar Surface Area
91.99
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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