Molecule

ID:26856

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄ClN₃OS
Molecular Mass
259.75566
Exact Mass
259.05461076
Charge
0
InChI
InChI=1S/C10H14ClN3OS/c11-6-8(15)12-10-14-13-9(16-10)7-4-2-1-3-5-7/h7H,1-6H2,(H,12,14,15)
InChIKey
ACEZIQNQBGAOOK-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1nnc(s1)C1CCCCC1
Isomeric Smiles
s1c(nnc1C1CCCCC1)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
10.291434
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4441555
LogD (pH = 7.4)
2.4436336
Log P
2.444163
Molar Refractivity
66.1216
Polarizability
24.323313
Polar Surface Area
54.88
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