Molecule

ID:113758

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉N₃S
Molecular Mass
215.27426
Exact Mass
215.0517183
Charge
0
InChI
InChI=1S/C11H9N3S/c1-7-6-10-12-13-11(15)14(10)9-5-3-2-4-8(7)9/h2-6H,1H3,(H,13,15)
InChIKey
VSUPYSJUZGXREB-UHFFFAOYSA-N
Canonic Smiles
Cc1cc2nnc(n2c2c1cccc2)S
Isomeric Smiles
n12c(nnc1S)cc(c1c2cccc1)C
Calculated Properties
JChem
Acid pKa
7.9711714
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1074114
LogD (pH = 7.4)
2.009935
Log P
2.1088543
Molar Refractivity
65.0046
Polarizability
24.758942
Polar Surface Area
30.19
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