Molecule

ID:116203

General Information
Structure
Molecular Formula
C₁₀H₈N₂O₃S
Molecular Mass
236.24712
Exact Mass
236.02556313
Charge
0
InChI
InChI=1S/C10H8N2O3S/c16-10-12-11-9(15-10)6-1-2-7-8(5-6)14-4-3-13-7/h1-2,5H,3-4H2,(H,12,16)
InChIKey
MSDYPZUCHJLKDK-UHFFFAOYSA-N
Canonic Smiles
Sc1nnc(o1)c1ccc2c(c1)OCCO2
Isomeric Smiles
o1c(nnc1S)c1cc2c(OCCO2)cc1
Calculated Properties
JChem
Acid pKa
6.844945
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2515846
LogD (pH = 7.4)
0.6630792
Log P
1.2700455
Molar Refractivity
70.5257
Polarizability
23.145924
Polar Surface Area
57.38
Rotatable Bonds
1
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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