Molecule

ID:28629

General Information
Structure
Molecular Formula
C₉H₁₆N₂O₂S
Molecular Mass
216.30054
Exact Mass
216.09324876
Charge
0
InChI
InChI=1S/C9H16N2O2S/c1-6-4-9(2,3)10-8(14)11(6)5-7(12)13/h6H,4-5H2,1-3H3,(H,10,14)(H,12,13)
InChIKey
PDIYTZQEQLPSCS-UHFFFAOYSA-N
Canonic Smiles
CC1CC(C)(C)NC(=S)N1CC(=O)O
Isomeric Smiles
C1(=S)N(C(CC(N1)(C)C)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.4977026
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.36499065
LogD (pH = 7.4)
-2.1336365
Log P
0.6772087
Molar Refractivity
58.2804
Polarizability
22.810522
Polar Surface Area
52.57
Rotatable Bonds
2
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