Molecule

ID:12712

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂OS
Molecular Mass
168.21622
Exact Mass
168.03573389
Charge
0
InChI
InChI=1S/C7H8N2OS/c8-7-9-4-2-1-3-5(10)6(4)11-7/h1-3H2,(H2,8,9)
InChIKey
JAZOMJIYYHHUBH-UHFFFAOYSA-N
Canonic Smiles
Nc1nc2c(s1)C(=O)CCC2
Isomeric Smiles
s1c(nc2c1C(=O)CCC2)N
Calculated Properties
JChem
Acid pKa
15.097396
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.79976773
LogD (pH = 7.4)
0.8015738
Log P
0.8015969
Molar Refractivity
43.0691
Polarizability
16.006811
Polar Surface Area
55.98
Rotatable Bonds
0
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