Molecule

ID:83294

General Information
Structure
Molecular Formula
C₂₀H₁₅N₃S
Molecular Mass
329.4182
Exact Mass
329.0986685
Charge
0
InChI
InChI=1S/C20H15N3S/c24-20-21-23(18-14-8-3-9-15-18)19(16-10-4-1-5-11-16)22(20)17-12-6-2-7-13-17/h1-15H
InChIKey
AGRIRCWNOAAXBP-UHFFFAOYSA-N
Canonic Smiles
[S-]c1n[n+](c(n1c1ccccc1)c1ccccc1)c1ccccc1
Isomeric Smiles
[n+]1(c(c2ccccc2)n(c2ccccc2)c(n1)[S-])c1ccccc1
Calculated Properties
JChem
Acid pKa
7.723668
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.1846368
LogD (pH = 7.4)
4.781932
Log P
2.623926
Molar Refractivity
118.0332
Polarizability
40.84524
Polar Surface Area
21.7
Rotatable Bonds
3
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