Molecule

ID:41004

General Information
Structure
Molecular Formula
C₉H₉N₃O₃S
Molecular Mass
239.25106
Exact Mass
239.03646216
Charge
0
InChI
InChI=1S/C9H9N3O3S/c1-5-7(6(4-13)12-15-5)8(14)11-9-10-2-3-16-9/h2-3,13H,4H2,1H3,(H,10,11,14)
InChIKey
DZQPIRPUROKLIN-UHFFFAOYSA-N
Canonic Smiles
OCc1noc(c1C(=O)Nc1nccs1)C
Isomeric Smiles
c1(C(=O)Nc2nccs2)c(noc1C)CO
Calculated Properties
JChem
Acid pKa
7.9516296
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.28494504
LogD (pH = 7.4)
0.18496013
Log P
0.28640226
Molar Refractivity
59.1586
Polarizability
21.145124
Polar Surface Area
88.25
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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