Molecule

ID:36900

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃O₃S
Molecular Mass
239.25106
Exact Mass
239.03646216
Charge
0
InChI
InChI=1S/C9H9N3O3S/c10-6-5-9(13)12-7-1-3-8(4-2-7)16(11,14)15/h1-4H,5H2,(H,12,13)(H2,11,14,15)
InChIKey
IQSWUJWQROLSRO-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)Nc1ccc(cc1)S(=O)(=O)N
Isomeric Smiles
c1c(ccc(c1)S(=O)(=O)N)NC(=O)CC#N
Calculated Properties
JChem
Acid pKa
9.024679
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.23296452
LogD (pH = 7.4)
-0.24295738
Log P
-0.23283574
Molar Refractivity
58.4023
Polarizability
22.27605
Polar Surface Area
113.05
Rotatable Bonds
3
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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