Molecule

ID:8919

General Information
Structure
Molecular Formula
C₉H₇N₃O₂S
Molecular Mass
221.23578
Exact Mass
221.02589748
Charge
0
InChI
InChI=1S/C9H7N3O2S/c13-12(14)8-3-1-7(2-4-8)11-6-5-10-9(11)15/h1-6H,(H,10,15)
InChIKey
NAHKZPQOMYCQIE-UHFFFAOYSA-N
Canonic Smiles
S=c1[nH]ccn1c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
c1c[nH]c(=S)n1c1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
9.868193
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.343596
LogD (pH = 7.4)
2.342249
Log P
2.3436131
Molar Refractivity
60.3345
Polarizability
22.452566
Polar Surface Area
61.09
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