Molecule

ID:55392

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅ClN₄OS
Molecular Mass
322.8131
Exact Mass
322.0655098
Charge
0
InChI
InChI=1S/C14H15ClN4OS/c15-10-2-1-3-11(8-10)17-12(20)14-19-18-13(21-14)9-4-6-16-7-5-9/h1-3,8-9,16H,4-7H2,(H,17,20)
InChIKey
FIOPWLWAIKKXSS-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1)NC(=O)c1nnc(s1)C1CCNCC1
Isomeric Smiles
s1c(nnc1C(=O)Nc1cccc(c1)Cl)C1CCNCC1
Calculated Properties
JChem
Acid pKa
8.8644285
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.1455555
LogD (pH = 7.4)
-0.19368868
Log P
0.98957247
Molar Refractivity
86.077
Polarizability
31.72864
Polar Surface Area
66.91
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