Molecule

ID:31222

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₄S
Molecular Mass
294.32626
Exact Mass
294.06742794
Charge
0
InChI
InChI=1S/C13H14N2O4S/c1-18-8-4-3-7(5-9(8)19-2)12-10(6-11(16)17)20-13(14)15-12/h3-5H,6H2,1-2H3,(H2,14,15)(H,16,17)
InChIKey
XXKKPUORKCZWSU-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)c1nc(sc1CC(=O)O)N
Isomeric Smiles
c1(c(nc(s1)N)c1cc(c(cc1)OC)OC)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.497371
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.6434913
LogD (pH = 7.4)
-1.0536695
Log P
1.485598
Molar Refractivity
74.2224
Polarizability
29.450947
Polar Surface Area
94.67
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