Molecule

ID:28064

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆ClN₃OS
Molecular Mass
297.80364
Exact Mass
297.07026083
Charge
0
InChI
InChI=1S/C13H16ClN3OS/c1-7-5-10(6-8(2)11(7)14)18-9(3)12-15-16-13(19)17(12)4/h5-6,9H,1-4H3,(H,16,19)
InChIKey
WPDKZGFYSUMDLJ-UHFFFAOYSA-N
Canonic Smiles
CC(c1nnc(n1C)S)Oc1cc(C)c(c(c1)C)Cl
Isomeric Smiles
n1(c(nnc1S)C(Oc1cc(c(c(c1)C)Cl)C)C)C
Calculated Properties
JChem
Acid pKa
7.4452043
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.730343
LogD (pH = 7.4)
3.4704862
Log P
3.7350774
Molar Refractivity
81.3927
Polarizability
30.451345
Polar Surface Area
39.94
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