Molecule

ID:33207

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅N₅OS
Molecular Mass
325.3882
Exact Mass
325.09973113
Charge
0
InChI
InChI=1S/C16H15N5OS/c17-18-14(22)11-23-16-20-19-15(12-7-3-1-4-8-12)21(16)13-9-5-2-6-10-13/h1-10H,11,17H2,(H,18,22)
InChIKey
WDPSOMKCCCJRCE-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)CSc1nnc(n1c1ccccc1)c1ccccc1
Isomeric Smiles
n1(c(nnc1SCC(=O)NN)c1ccccc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
12.511065
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.04114
LogD (pH = 7.4)
2.0435658
Log P
2.0436
Molar Refractivity
114.0949
Polarizability
36.19947
Polar Surface Area
85.83
Rotatable Bonds
5
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