Molecule

ID:37111

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃N₃OS
Molecular Mass
283.34822
Exact Mass
283.07793305
Charge
0
InChI
InChI=1S/C15H13N3OS/c1-19-13-9-5-6-11(10-13)14-16-17-15(20)18(14)12-7-3-2-4-8-12/h2-10H,1H3,(H,17,20)
InChIKey
BZWWZZJEHWWCAE-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)c1nnc(n1c1ccccc1)S
Isomeric Smiles
n1c(n(c(n1)c1cc(ccc1)OC)c1ccccc1)S
Calculated Properties
JChem
Acid pKa
7.9712286
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.8787432
LogD (pH = 7.4)
2.780206
Log P
2.8802
Molar Refractivity
103.2705
Polarizability
32.412453
Polar Surface Area
39.94
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