Molecule

ID:113133

General Information
Structure
MolImage
Molecular Formula
C₉H₆N₂O₄S₂
Molecular Mass
270.28494
Exact Mass
269.97689868
Charge
0
InChI
InChI=1S/C9H6N2O4S2/c12-8(13)4-16-9-10-6-2-1-5(11(14)15)3-7(6)17-9/h1-3H,4H2,(H,12,13)
InChIKey
XRPUEHHQKFLQSG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1nc2c(s1)cc(cc2)[N+](=O)[O-]
Isomeric Smiles
c1(nc2c(s1)cc([N+](=O)[O-])cc2)SCC(=O)O
Calculated Properties
JChem
Acid pKa
3.26291
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.31288862
LogD (pH = 7.4)
-0.9014747
Log P
2.5325725
Molar Refractivity
62.9178
Polarizability
24.884026
Polar Surface Area
96.01
Rotatable Bonds
4
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