Molecule

ID:102003

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉ClN₂S
Molecular Mass
224.70986
Exact Mass
224.01749698
Charge
0
InChI
InChI=1S/C10H9ClN2S/c1-13-9(6-12-10(13)14)7-2-4-8(11)5-3-7/h2-6H,1H3,(H,12,14)
InChIKey
RGYNOPLNIDBIGT-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1cnc(n1C)S
Isomeric Smiles
n1(c(cnc1S)c1ccc(cc1)Cl)C
Calculated Properties
JChem
Acid pKa
7.670299
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.9041634
LogD (pH = 7.4)
2.8471107
Log P
3.0271802
Molar Refractivity
61.2111
Polarizability
24.77076
Polar Surface Area
17.82
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