Molecule

ID:57723

General Information
Structure
MolImage
Molecular Formula
C₈H₅ClN₂OS
Molecular Mass
212.6561
Exact Mass
211.98111147
Charge
0
InChI
InChI=1S/C8H5ClN2OS/c9-6-4-2-1-3-5(6)7-10-11-8(13)12-7/h1-4H,(H,11,13)
InChIKey
AKCRXJLXQXIAPA-UHFFFAOYSA-N
Canonic Smiles
Sc1nnc(o1)c1ccccc1Cl
Isomeric Smiles
c1(oc(nn1)S)c1c(Cl)cccc1
Calculated Properties
JChem
Acid pKa
6.6300488
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3311086
LogD (pH = 7.4)
1.6094711
Log P
2.3609576
Molar Refractivity
64.3731
Polarizability
20.7087
Polar Surface Area
38.92
Rotatable Bonds
1
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