Molecule

ID:115958

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉N₃O₃S
Molecular Mass
275.28316
Exact Mass
275.03646216
Charge
0
InChI
InChI=1S/C12H9N3O3S/c16-6-8-7-19-12-13-10(5-14(8)12)9-3-1-2-4-11(9)15(17)18/h1-5,7,16H,6H2
InChIKey
LENIQRDFJNQECM-UHFFFAOYSA-N
Canonic Smiles
OCc1csc2n1cc(n2)c1ccccc1[N+](=O)[O-]
Isomeric Smiles
c12n(cc(n1)c1c([N+](=O)[O-])cccc1)c(cs2)CO
Calculated Properties
JChem
Acid pKa
14.277313
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.8069212
LogD (pH = 7.4)
1.8100598
Log P
1.8101
Molar Refractivity
82.2947
Polarizability
27.278666
Polar Surface Area
83.35
Rotatable Bonds
3
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