Molecule

ID:14606

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₄S
Molecular Mass
268.28898
Exact Mass
268.05177787
Charge
0
InChI
InChI=1S/C11H12N2O4S/c1-14-7-4-6(10-12-13-11(18)17-10)5-8(15-2)9(7)16-3/h4-5H,1-3H3,(H,13,18)
InChIKey
IYUWDYZWKDQESI-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1OC)OC)c1nnc(o1)S
Isomeric Smiles
c1(c2nnc(o2)S)cc(c(c(c1)OC)OC)OC
Calculated Properties
JChem
Acid pKa
6.894559
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.267391
LogD (pH = 7.4)
0.7096482
Log P
1.2838992
Molar Refractivity
78.9579
Polarizability
26.409365
Polar Surface Area
66.61
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