Molecule

ID:28148

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₆N₂O₃S
Molecular Mass
328.38554
Exact Mass
328.08816338
Charge
0
InChI
InChI=1S/C17H16N2O3S/c20-16(21)12-19-15-9-5-4-8-14(15)18-17(19)23-11-10-22-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,20,21)
InChIKey
DIFSJPMGIJWIGW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1c(SCCOc2ccccc2)nc2c1cccc2
Isomeric Smiles
c1(n(c2c(n1)cccc2)CC(=O)O)SCCOc1ccccc1
Calculated Properties
JChem
Acid pKa
3.428597
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.8203475
LogD (pH = 7.4)
0.3428695
Log P
2.8526018
Molar Refractivity
88.9374
Polarizability
35.856293
Polar Surface Area
64.35
Rotatable Bonds
7
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