Molecule

ID:115359

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₉N₃O₄S
Molecular Mass
385.43686
Exact Mass
385.1096271
Charge
0
InChI
InChI=1S/C19H19N3O4S/c1-11-3-5-13(6-4-11)16-9-15(19(23)24)17-12(2)21-22(18(17)20-16)14-7-8-27(25,26)10-14/h3-6,9,14H,7-8,10H2,1-2H3,(H,23,24)
InChIKey
RPANQLKFUJMVSR-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)c1cc(C(=O)O)c2c(n1)n(nc2C)C1CCS(=O)(=O)C1
Isomeric Smiles
c12n(nc(c1c(cc(n2)c1ccc(cc1)C)C(=O)O)C)C1CS(=O)(=O)CC1
Calculated Properties
JChem
Acid pKa
3.5177183
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.29762086
LogD (pH = 7.4)
-1.6873152
Log P
1.5433924
Molar Refractivity
111.2889
Polarizability
40.70576
Polar Surface Area
102.15
Rotatable Bonds
3
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