Molecule

ID:83705

General Information
Structure
MolImage
Molecular Formula
C₉H₇N₃O₃S
Molecular Mass
237.23518
Exact Mass
237.0208121
Charge
0
InChI
InChI=1S/C9H7N3O3S/c13-8(14)5-16-9-10-6-3-1-2-4-7(6)12(15)11-9/h1-4H,5H2,(H,13,14)
InChIKey
JQXILGGBKKSMPE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1n[n+]([O-])c2c(n1)cccc2
Isomeric Smiles
[n+]1(nc(nc2ccccc12)SCC(=O)O)[O-]
Calculated Properties
JChem
Acid pKa
3.2813582
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.2727748
LogD (pH = 7.4)
-2.5022256
Log P
0.92775726
Molar Refractivity
69.2667
Polarizability
22.979052
Polar Surface Area
88.54
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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