Molecule

ID:12469

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂O₃S
Molecular Mass
236.24712
Exact Mass
236.02556313
Charge
0
InChI
InChI=1S/C10H8N2O3S/c1-5(13)11-10-12-7-3-2-6(9(14)15)4-8(7)16-10/h2-4H,1H3,(H,14,15)(H,11,12,13)
InChIKey
JPXINLOXBYICBT-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1sc2c(n1)ccc(c2)C(=O)O
Isomeric Smiles
s1c(nc2c1cc(cc2)C(=O)O)NC(=O)C
Calculated Properties
JChem
Acid pKa
3.8622508
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.05090861
LogD (pH = 7.4)
-1.5398456
Log P
1.6930151
Molar Refractivity
58.7212
Polarizability
22.898943
Polar Surface Area
79.29
Rotatable Bonds
2
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