Molecule

ID:37407

General Information
Structure
MolImage
Molecular Formula
C₁₁H₆ClNO₃S₂
Molecular Mass
299.75324
Exact Mass
298.94776274
Charge
0
InChI
InChI=1S/C11H6ClNO3S2/c12-6-3-8-7(15-4-16-8)1-5(6)2-9-10(14)13-11(17)18-9/h1-3H,4H2,(H,13,14,17)/b9-2+
InChIKey
NDPYXMPIFRXUKK-XNWCZRBMSA-N
Canonic Smiles
SC1=NC(=O)/C(=C\c2cc3OCOc3cc2Cl)/S1
Isomeric Smiles
C\1(=C/c2cc3c(cc2Cl)OCO3)/C(=O)N=C(S1)S
Calculated Properties
JChem
Acid pKa
5.5045047
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.6893415
LogD (pH = 7.4)
1.8804841
Log P
2.9582522
Molar Refractivity
73.2414
Polarizability
28.203184
Polar Surface Area
47.89
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