Molecule

ID:42035

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁ClN₂O₂S
Molecular Mass
282.74594
Exact Mass
282.02297628
Charge
0
InChI
InChI=1S/C12H11ClN2O2S/c13-9-3-1-8(2-4-9)7-17-10-5-6-18-11(10)12(16)15-14/h1-6H,7,14H2,(H,15,16)
InChIKey
YXTTYRUXJLIJKD-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1sccc1OCc1ccc(cc1)Cl
Isomeric Smiles
c1(C(=O)NN)c(ccs1)OCc1ccc(Cl)cc1
Calculated Properties
JChem
Acid pKa
13.132387
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.6105769
LogD (pH = 7.4)
2.6111305
Log P
2.6111383
Molar Refractivity
72.391
Polarizability
27.286947
Polar Surface Area
64.35
Rotatable Bonds
4
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