Molecule

ID:36640

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂O₅S₂
Molecular Mass
340.37478
Exact Mass
340.01876349
Charge
0
InChI
InChI=1S/C13H12N2O5S2/c1-20-8-4-6(12(18)19)2-3-7(8)14-10(16)5-9-11(17)15-13(21)22-9/h2-4,9H,5H2,1H3,(H,14,16)(H,18,19)(H,15,17,21)
InChIKey
UCQJIFLVZZFRDN-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1NC(=O)CC1SC(=NC1=O)S)C(=O)O
Isomeric Smiles
N1=C(SC(C1=O)CC(=O)Nc1c(cc(C(=O)O)cc1)OC)S
Calculated Properties
JChem
Acid pKa
3.9425611
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-0.24007794
LogD (pH = 7.4)
-2.6984234
Log P
1.4644167
Molar Refractivity
84.5143
Polarizability
31.96931
Polar Surface Area
105.06
Rotatable Bonds
5
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