Molecule

ID:118251

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀N₄O₂S
Molecular Mass
286.3091
Exact Mass
286.05244658
Charge
0
InChI
InChI=1S/C13H10N4O2S/c18-17(19)10-4-5-11-12(7-10)20-13(16-11)15-8-9-3-1-2-6-14-9/h1-7H,8H2,(H,15,16)
InChIKey
OYJMRQOQACMWMJ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc2c(c1)sc(n2)NCc1ccccn1
Isomeric Smiles
c1(nc2c(s1)cc([N+](=O)[O-])cc2)NCc1ncccc1
Calculated Properties
JChem
Acid pKa
13.752899
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.796863
LogD (pH = 7.4)
2.7987325
Log P
2.7987566
Molar Refractivity
76.054
Polarizability
29.166786
Polar Surface Area
83.63
Rotatable Bonds
4
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