Molecule

ID:118054

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₃OS
Molecular Mass
259.32682
Exact Mass
259.07793305
Charge
0
InChI
InChI=1S/C13H13N3OS/c1-17-10-4-2-9(3-5-10)12-11(8-14)16-6-7-18-13(16)15-12/h2-7H,8,14H2,1H3
InChIKey
XSLXUYDZXQPGHX-UHFFFAOYSA-N
Canonic Smiles
NCc1c(nc2n1ccs2)c1ccc(cc1)OC
Isomeric Smiles
c12nc(c(n1ccs2)CN)c1ccc(cc1)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.6114709
LogD (pH = 7.4)
-0.03952542
Log P
1.5563
Molar Refractivity
83.0907
Polarizability
28.801538
Polar Surface Area
52.55
Rotatable Bonds
3
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