Molecule

ID:83704

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₀N₂O₄S
Molecular Mass
420.4809
Exact Mass
420.11437813
Charge
0
InChI
InChI=1S/C16H12N2O.C7H8O3S/c17-18-11-14-9-5-4-8-13(14)10-15(18)16(19)12-6-2-1-3-7-12;1-6-2-4-7(5-3-6)11(8,9)10/h1-11H,(H-,17,19);2-5H,1H3,(H,8,9,10)
InChIKey
AFZQNEQAKNQBEI-UHFFFAOYSA-N
Canonic Smiles
N[n+]1cc2ccccc2cc1C(=O)c1ccccc1.Cc1ccc(cc1)S(=O)(=O)[O-]
Isomeric Smiles
[n+]1(cc2ccccc2cc1C(=O)c1ccccc1)N.S(=O)(=O)(c1ccc(cc1)C)[O-]
Calculated Properties
JChem
Acid pKa
16.871462
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.6926243
LogD (pH = 7.4)
0.6926243
Log P
0.6926243
Molar Refractivity
77.9578
Polarizability
30.049393
Polar Surface Area
46.97
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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