Molecule

ID:59089

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄N₂O₄S
Molecular Mass
330.35836
Exact Mass
330.06742794
Charge
0
InChI
InChI=1S/C16H14N2O4S/c19-15-13-8-4-5-9-14(13)16(20)18(15)10-11-23(21,22)17-12-6-2-1-3-7-12/h1-9,17H,10-11H2
InChIKey
HEOLTRSJABNMTP-UHFFFAOYSA-N
Canonic Smiles
O=C1N(CCS(=O)(=O)Nc2ccccc2)C(=O)c2c1cccc2
Isomeric Smiles
N1(C(=O)c2c(C1=O)cccc2)CCS(=O)(=O)Nc1ccccc1
Calculated Properties
JChem
Acid pKa
9.376052
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2440972
LogD (pH = 7.4)
1.2401063
Log P
1.2441484
Molar Refractivity
85.1075
Polarizability
32.761875
Polar Surface Area
83.55
Rotatable Bonds
4
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