Molecule

ID:57368

General Information
Structure
Molecular Formula
C₁₇H₁₆N₂O₃S
Molecular Mass
328.38554
Exact Mass
328.08816338
Charge
0
InChI
InChI=1S/C17H16N2O3S/c1-11-14(16(20)22-10-12-6-3-2-4-7-12)15(19-17(21)18-11)13-8-5-9-23-13/h2-9,15H,10H2,1H3,(H2,18,19,21)
InChIKey
JISBOJIHFHAQPL-UHFFFAOYSA-N
Canonic Smiles
O=C1NC(=C(C(N1)c1cccs1)C(=O)OCc1ccccc1)C
Isomeric Smiles
N1C(=O)NC(=C(C1c1cccs1)C(=O)OCc1ccccc1)C
Calculated Properties
JChem
Acid pKa
12.597972
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.5208488
LogD (pH = 7.4)
2.5208464
Log P
2.520849
Molar Refractivity
88.1878
Polarizability
33.621952
Polar Surface Area
67.43
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