Molecule

ID:26252

General Information
Structure
MolImage
Molecular Formula
C₉H₇N₃O₂S
Molecular Mass
221.23578
Exact Mass
221.02589748
Charge
0
InChI
InChI=1S/C9H7N3O2S/c10-9-11-8(5-15-9)6-2-1-3-7(4-6)12(13)14/h1-5H,(H2,10,11)
InChIKey
CHBDOPARQRNCDM-UHFFFAOYSA-N
Canonic Smiles
Nc1scc(n1)c1cccc(c1)[N+](=O)[O-]
Isomeric Smiles
n1c(csc1N)c1cc([N+](=O)[O-])ccc1
Calculated Properties
JChem
Acid pKa
16.69497
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.4452155
LogD (pH = 7.4)
2.4602275
Log P
2.4604225
Molar Refractivity
57.529
Polarizability
22.058626
Polar Surface Area
84.73
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