Molecule

ID:11665

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂O₄S
Molecular Mass
252.24652
Exact Mass
252.02047775
Charge
0
InChI
InChI=1S/C10H8N2O4S/c13-7-8(17-10(16)12-7)11-6-3-1-5(2-4-6)9(14)15/h1-4,8,11H,(H,14,15)(H,12,13,16)
InChIKey
PKJVHKWXTFPAGI-UHFFFAOYSA-N
Canonic Smiles
O=C1NC(=O)C(S1)Nc1ccc(cc1)C(=O)O
Isomeric Smiles
N1C(=O)SC(C1=O)Nc1ccc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
4.6848106
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.10128086
LogD (pH = 7.4)
-2.801233
Log P
1.05568
Molar Refractivity
61.9847
Polarizability
23.118334
Polar Surface Area
95.5
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