Molecule
ID:11486
General Information
Molecular Formula
C₁₁H₁₂N₂O₃S
Molecular Mass
252.28958
Exact Mass
252.05686325
Charge
0
InChI
InChI=1S/C11H12N2O3S/c1-15-4-5-16-10(14)7-2-3-8-9(6-7)17-11(12)13-8/h2-3,6H,4-5H2,1H3,(H2,12,13)
InChIKey
SRZNIAFAHGDVEJ-UHFFFAOYSA-N
Canonic Smiles
COCCOC(=O)c1ccc2c(c1)sc(n2)N
Isomeric Smiles
c1(nc2c(s1)cc(C(=O)OCCOC)cc2)N
Calculated Properties
JChem
Acid pKa
16.198772
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.9130828
LogD (pH = 7.4)
1.9251412
Log P
1.9252973
Molar Refractivity
64.3712
Polarizability
25.57684
Polar Surface Area
74.44
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
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
Loading...
Bioactivity
Loading...