Molecule

ID:74016

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃O₃S
Molecular Mass
239.25106
Exact Mass
239.03646216
Charge
0
InChI
InChI=1S/C9H9N3O3S/c1-12-8(7-5-3-2-4-6-7)10-11-9(12)16(13,14)15/h2-6H,1H3,(H,13,14,15)
InChIKey
JLHXPIOHZDOODW-UHFFFAOYSA-N
Canonic Smiles
Cn1c(nnc1S(=O)(=O)O)c1ccccc1
Isomeric Smiles
n1(c(nnc1c1ccccc1)S(=O)(=O)O)C
Calculated Properties
JChem
Acid pKa
-3.3908489
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.3673046
LogD (pH = 7.4)
-1.368457
Log P
0.3363401
Molar Refractivity
69.3231
Polarizability
22.96157
Polar Surface Area
85.08
Rotatable Bonds
2
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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