Molecule

ID:113831

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClN₂S
Molecular Mass
198.67258
Exact Mass
198.00184691
Charge
0
InChI
InChI=1S/C8H7ClN2S/c1-4-5(9)2-3-6-7(4)11-8(10)12-6/h2-3H,1H3,(H2,10,11)
InChIKey
ORCGZHQFPODCCH-UHFFFAOYSA-N
Canonic Smiles
Nc1sc2c(n1)c(C)c(cc2)Cl
Isomeric Smiles
n1c2c(c(ccc2sc1N)Cl)C
Calculated Properties
JChem
Acid pKa
16.996113
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.039901
LogD (pH = 7.4)
3.0856438
Log P
3.086262
Molar Refractivity
51.1484
Polarizability
20.378174
Polar Surface Area
38.91
Rotatable Bonds
0
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