Molecule
ID:124721
General Information
Molecular Formula
C₁₁H₁₀N₂O₃S
Molecular Mass
250.2737
Exact Mass
250.04121319
Charge
0
InChI
InChI=1S/C11H10N2O3S/c12-11-13-9(6-17-11)7-2-1-3-8(4-7)16-5-10(14)15/h1-4,6H,5H2,(H2,12,13)(H,14,15)
InChIKey
KFLHENXIIHYTGX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1cccc(c1)c1csc(n1)N
Isomeric Smiles
n1c(csc1N)c1cc(OCC(=O)O)ccc1
Calculated Properties
JChem
Acid pKa
3.3962994
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.32955554
LogD (pH = 7.4)
-1.2908821
Log P
1.0492213
Molar Refractivity
62.7521
Polarizability
25.076443
Polar Surface Area
85.44
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
No Data Available
Click here to submit data
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...