Molecule

ID:31308

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇N₃O₂S
Molecular Mass
245.25718
Exact Mass
245.02589748
Charge
0
InChI
InChI=1S/C11H7N3O2S/c15-11(16)7-6-10-12-4-3-8(14(10)13-7)9-2-1-5-17-9/h1-6H,(H,15,16)
InChIKey
LRZOJAAEMGPNBK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nn2c(c1)nccc2c1cccs1
Isomeric Smiles
n12nc(cc1nccc2c1sccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1333513
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.29909602
LogD (pH = 7.4)
-1.415708
Log P
2.0407803
Molar Refractivity
72.5614
Polarizability
24.358244
Polar Surface Area
67.49
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