Molecule

ID:60486

General Information
Structure
Molecular Formula
C₁₉H₂₂N₆OS
Molecular Mass
382.48258
Exact Mass
382.15758035
Charge
0
InChI
InChI=1S/C19H22N6OS/c1-13-8-10-15(11-9-13)21-12-17-23-24-19(27-14(2)18(26)22-20)25(17)16-6-4-3-5-7-16/h3-11,14,21H,12,20H2,1-2H3,(H,22,26)
InChIKey
LUZIOMUXFKMISY-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)C(Sc1nnc(n1c1ccccc1)CNc1ccc(cc1)C)C
Isomeric Smiles
c1(n(c(nn1)CNc1ccc(cc1)C)c1ccccc1)SC(C(=O)NN)C
Calculated Properties
JChem
Acid pKa
12.25925
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
2.461205
LogD (pH = 7.4)
2.4655387
Log P
2.4656
Molar Refractivity
122.6618
Polarizability
42.105644
Polar Surface Area
97.86
Rotatable Bonds
7
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