Molecule

ID:17591

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃N₃OS
Molecular Mass
283.34822
Exact Mass
283.07793305
Charge
0
InChI
InChI=1S/C15H13N3OS/c20-15-17-16-14(11-19-13-9-5-2-6-10-13)18(15)12-7-3-1-4-8-12/h1-10H,11H2,(H,17,20)
InChIKey
CQOIKLYYYATDDP-UHFFFAOYSA-N
Canonic Smiles
Sc1nnc(n1c1ccccc1)COc1ccccc1
Isomeric Smiles
n1(c(nnc1S)COc1ccccc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
7.7780204
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.72137
LogD (pH = 7.4)
2.5767627
Log P
2.7236
Molar Refractivity
92.1085
Polarizability
31.720173
Polar Surface Area
39.94
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