Molecule

ID:26352

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₀N₂O₃S
Molecular Mass
332.4173
Exact Mass
332.11946351
Charge
0
InChI
InChI=1S/C17H20N2O3S/c1-9(2)22-17(21)13-11(4)14(23-15(13)18)16(20)19-12-8-6-5-7-10(12)3/h5-9H,18H2,1-4H3,(H,19,20)
InChIKey
ROLRTDFPMGLHBU-UHFFFAOYSA-N
Canonic Smiles
CC(OC(=O)c1c(N)sc(c1C)C(=O)Nc1ccccc1C)C
Isomeric Smiles
c1(c(sc(c1C)C(=O)Nc1c(C)cccc1)N)C(=O)OC(C)C
Calculated Properties
JChem
Acid pKa
11.825942
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.7687845
LogD (pH = 7.4)
4.7687693
Log P
4.7687845
Molar Refractivity
93.6168
Polarizability
34.40933
Polar Surface Area
81.42
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