Molecule

ID:62410

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₂N₆O₃S
Molecular Mass
426.49208
Exact Mass
426.14740959
Charge
0
InChI
InChI=1S/C20H22N6O3S/c1-14-11-15(6-7-18(14)29-2)30(27,28)26-10-3-5-17(26)16-12-21-13-19(24-16)25-20-22-8-4-9-23-20/h4,6-9,11-13,17H,3,5,10H2,1-2H3,(H,22,23,24,25)
InChIKey
VQLMBWPVUSVYKY-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1C)S(=O)(=O)N1CCCC1c1cncc(n1)Nc1ncccn1
Isomeric Smiles
S(=O)(=O)(N1C(c2nc(Nc3ncccn3)cnc2)CCC1)c1cc(c(cc1)OC)C
Calculated Properties
JChem
Acid pKa
8.262295
H Acceptors
8
H Donor
1
LogD (pH = 5.5)
2.1595678
LogD (pH = 7.4)
2.1059668
Log P
2.1603918
Molar Refractivity
111.9866
Polarizability
43.308186
Polar Surface Area
110.2
Rotatable Bonds
5
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