Molecule

ID:57896

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁ClN₄OS
Molecular Mass
282.74924
Exact Mass
282.03420967
Charge
0
InChI
InChI=1S/C11H11ClN4OS/c12-8-4-2-1-3-7(8)10(17)14-6-5-9-15-16-11(13)18-9/h1-4H,5-6H2,(H2,13,16)(H,14,17)
InChIKey
WQUYYECWSUHRGZ-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(s1)CCNC(=O)c1ccccc1Cl
Isomeric Smiles
s1c(nnc1CCNC(=O)c1c(Cl)cccc1)N
Calculated Properties
JChem
Acid pKa
13.502873
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.3166254
LogD (pH = 7.4)
1.3166289
Log P
1.3166293
Molar Refractivity
72.9818
Polarizability
26.479673
Polar Surface Area
80.9
Rotatable Bonds
4
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