Molecule

ID:73576

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂N₂O₄S
Molecular Mass
328.34248
Exact Mass
328.05177787
Charge
0
InChI
InChI=1S/C16H12N2O4S/c1-22-16(21)12-9-13(14-3-2-8-23-14)18(17-12)11-6-4-10(5-7-11)15(19)20/h2-9H,1H3,(H,19,20)
InChIKey
LHFRNFJFRXSGFK-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1nn(c(c1)c1cccs1)c1ccc(cc1)C(=O)O
Isomeric Smiles
n1(c2ccc(cc2)C(=O)O)c(cc(n1)C(=O)OC)c1cccs1
Calculated Properties
JChem
Acid pKa
4.557928
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.2624083
LogD (pH = 7.4)
0.48878422
Log P
3.250349
Molar Refractivity
85.2328
Polarizability
33.78012
Polar Surface Area
81.42
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