Molecule

ID:26589

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₀N₂O₃S
Molecular Mass
332.4173
Exact Mass
332.11946351
Charge
0
InChI
InChI=1S/C17H20N2O3S/c1-21-10-7-8-13(22-2)12(9-10)19-17(20)15-11-5-3-4-6-14(11)23-16(15)18/h7-9H,3-6,18H2,1-2H3,(H,19,20)
InChIKey
DPKARWWYQYRSHA-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1NC(=O)c1c(N)sc2c1CCCC2)OC
Isomeric Smiles
c1(c(sc2c1CCCC2)N)C(=O)Nc1cc(ccc1OC)OC
Calculated Properties
JChem
Acid pKa
10.535033
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
4.1019845
LogD (pH = 7.4)
4.1016912
Log P
4.1019936
Molar Refractivity
92.9043
Polarizability
34.273582
Polar Surface Area
73.58
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