Molecule

ID:75804

General Information
Structure
Molecular Formula
C₉H₁₄ClN₃OS
Molecular Mass
247.74496
Exact Mass
247.05461076
Charge
0
InChI
InChI=1S/C9H14ClN3OS/c1-14-5-3-4-11-8-6-7(10)12-9(13-8)15-2/h6H,3-5H2,1-2H3,(H,11,12,13)
InChIKey
DTFIIZKQYAPLBY-UHFFFAOYSA-N
Canonic Smiles
COCCCNc1cc(Cl)nc(n1)SC
Isomeric Smiles
n1c(nc(cc1Cl)NCCCOC)SC
Calculated Properties
JChem
Acid pKa
19.719143
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.2579558
LogD (pH = 7.4)
2.2611396
Log P
2.2611804
Molar Refractivity
67.7095
Polarizability
24.631935
Polar Surface Area
47.04
Rotatable Bonds
6
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