Molecule

ID:24972

General Information
Structure
Molecular Formula
C₁₀H₈N₂O₃S
Molecular Mass
236.24712
Exact Mass
236.02556313
Charge
0
InChI
InChI=1S/C10H8N2O3S/c13-8(14)5-16-10-11-7-4-2-1-3-6(7)9(15)12-10/h1-4H,5H2,(H,13,14)(H,11,12,15)
InChIKey
MVJSWCZVASBMCH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1nc(=O)c2c([nH]1)cccc2
Isomeric Smiles
n1c(=O)c2c([nH]c1SCC(=O)O)cccc2
Calculated Properties
JChem
Acid pKa
3.504604
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.15585339
LogD (pH = 7.4)
-1.5536033
Log P
1.8316214
Molar Refractivity
61.108
Polarizability
22.543104
Polar Surface Area
78.76
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation