Molecule

ID:80353

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₁N₅O₂S
Molecular Mass
337.35584
Exact Mass
337.06334562
Charge
0
InChI
InChI=1S/C16H11N5O2S/c17-20-15(23)13(8-7-10-4-3-9-24-10)19-21-14(22)11-5-1-2-6-12(11)18-16(20)21/h1-9H,17H2
InChIKey
HHHVPFHBYADBNJ-UHFFFAOYSA-N
Canonic Smiles
Nn1c(=O)c(/C=C/c2cccs2)nn2c1nc1ccccc1c2=O
Isomeric Smiles
n12c(nc3c(cccc3)c1=O)n(c(=O)c(n2)/C=C/c1cccs1)N
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.9148357
LogD (pH = 7.4)
2.9148936
Log P
2.9148943
Molar Refractivity
93.2258
Polarizability
33.11094
Polar Surface Area
91.36
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