Molecule

ID:42792

General Information
Structure
MolImage
Molecular Formula
C₉H₆ClNOS
Molecular Mass
211.66804
Exact Mass
210.9858625
Charge
0
InChI
InChI=1S/C9H6ClNOS/c10-8-4-2-1-3-7(8)9(12)5-13-6-11/h1-4H,5H2
InChIKey
QAENMNOJCRIHAE-UHFFFAOYSA-N
Canonic Smiles
N#CSCC(=O)c1ccccc1Cl
Isomeric Smiles
c1ccc(c(c1)C(=O)CSC#N)Cl
Calculated Properties
JChem
Acid pKa
12.915785
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.4176953
LogD (pH = 7.4)
2.4176939
Log P
2.4176953
Molar Refractivity
54.8523
Polarizability
20.756807
Polar Surface Area
40.86
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