Molecule

ID:116353

General Information
Structure
Molecular Formula
C₁₅H₂₁N₃OS
Molecular Mass
291.41174
Exact Mass
291.14053331
Charge
0
InChI
InChI=1S/C15H21N3OS/c1-11-3-4-13-14(12(11)2)17-15(20-13)16-5-6-18-7-9-19-10-8-18/h3-4H,5-10H2,1-2H3,(H,16,17)
InChIKey
HBWKOGYTTXZTQK-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1C)nc(s2)NCCN1CCOCC1
Isomeric Smiles
n1c(sc2c1c(c(cc2)C)C)NCCN1CCOCC1
Calculated Properties
JChem
Acid pKa
15.60143
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.1393151
LogD (pH = 7.4)
3.0556502
Log P
3.0974867
Molar Refractivity
83.9718
Polarizability
32.810493
Polar Surface Area
37.39
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