Molecule

ID:60095

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₁N₃O₅S
Molecular Mass
439.48424
Exact Mass
439.12019179
Charge
0
InChI
InChI=1S/C22H21N3O5S/c26-21(19-10-4-5-11-20(19)22(27)28)25(16-17-7-6-12-23-15-17)13-14-31(29,30)24-18-8-2-1-3-9-18/h1-12,15,24H,13-14,16H2,(H,27,28)
InChIKey
UQLQZJMVMDHRHS-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1C(=O)O)N(Cc1cccnc1)CCS(=O)(=O)Nc1ccccc1
Isomeric Smiles
S(=O)(=O)(CCN(C(=O)c1c(C(=O)O)cccc1)Cc1cnccc1)Nc1ccccc1
Calculated Properties
JChem
Acid pKa
3.6261475
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.113961145
LogD (pH = 7.4)
-1.4399809
Log P
0.7869822
Molar Refractivity
115.5377
Polarizability
44.64431
Polar Surface Area
116.67
Rotatable Bonds
8
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