Molecule

ID:82147

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₄OS₂
Molecular Mass
252.31602
Exact Mass
252.0139529
Charge
0
InChI
InChI=1S/C9H8N4OS2/c10-13-8(14)7(11-12-9(13)15)4-3-6-2-1-5-16-6/h1-5H,10H2,(H,12,15)
InChIKey
WKYZPYZXSHGNKQ-UHFFFAOYSA-N
Canonic Smiles
Nn1c(=S)[nH]nc(c1=O)/C=C/c1cccs1
Isomeric Smiles
n1(c(=O)c(n[nH]c1=S)/C=C/c1cccs1)N
Calculated Properties
JChem
Acid pKa
7.509616
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.9967288
LogD (pH = 7.4)
1.7882178
Log P
2.0010352
Molar Refractivity
68.2927
Polarizability
25.2592
Polar Surface Area
70.72
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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