Molecule

ID:14787

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₄S
Molecular Mass
280.29968
Exact Mass
280.05177787
Charge
0
InChI
InChI=1S/C12H12N2O4S/c1-5-4-19-12(13-5)14-10(15)8-6-2-3-7(18-6)9(8)11(16)17/h2-4,6-9H,1H3,(H,16,17)(H,13,14,15)
InChIKey
WJRPHTSFHUPAIQ-UHFFFAOYSA-N
Canonic Smiles
O=C(C1C2C=CC(C1C(=O)O)O2)Nc1scc(n1)C
Isomeric Smiles
C1(C2OC(C1C(=O)O)C=C2)C(=O)Nc1scc(n1)C
Calculated Properties
JChem
Acid pKa
4.076957
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.76423794
LogD (pH = 7.4)
-2.4419365
Log P
0.67159057
Molar Refractivity
67.9658
Polarizability
25.497797
Polar Surface Area
88.52
Rotatable Bonds
3
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