Molecule

ID:86643

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈Cl₂N₄O₂S
Molecular Mass
355.19922
Exact Mass
353.97450188
Charge
0
InChI
InChI=1S/C13H8Cl2N4O2S/c14-8-1-3-9(4-2-8)17-13(20)21-16-7-10-11(15)18-12-19(10)5-6-22-12/h1-7H,(H,17,20)
InChIKey
JZOHOXZAVYUFKN-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1)Cl)O/N=C/c1c(Cl)nc2n1ccs2
Isomeric Smiles
n1c2n(ccs2)c(c1Cl)/C=N/OC(=O)Nc1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
12.3707485
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.2648807
LogD (pH = 7.4)
4.2648954
Log P
4.2649
Molar Refractivity
98.7498
Polarizability
31.871506
Polar Surface Area
67.99
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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