Molecule

ID:101609

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₃O₅S
Molecular Mass
287.29232
Exact Mass
287.05759153
Charge
0
InChI
InChI=1S/C10H13N3O5S/c1-17-7-4-9(19-5-10(14)12-11)8(18-2)3-6(7)13(15)16/h3-4H,5,11H2,1-2H3,(H,12,14)
InChIKey
GPZFXFZMQUFHDG-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(OC)c(cc1OC)SCC(=O)NN
Isomeric Smiles
c1([N+](=O)[O-])cc(c(cc1OC)SCC(=O)NN)OC
Calculated Properties
JChem
Acid pKa
11.327904
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.2869013
LogD (pH = 7.4)
0.28925797
Log P
0.28933573
Molar Refractivity
71.6065
Polarizability
26.747345
Polar Surface Area
119.4
Rotatable Bonds
6
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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