Molecule

ID:90377

General Information
Structure
MolImage
Molecular Formula
C₁₁H₂₀N₂O₂S
Molecular Mass
244.3537
Exact Mass
244.12454889
Charge
0
InChI
InChI=1S/C11H20N2O2S/c1-11(2,3)15-10(14)13-6-4-5-8(7-13)9(12)16/h8H,4-7H2,1-3H3,(H2,12,16)
InChIKey
ZCELPXRDWJCIJE-UHFFFAOYSA-N
Canonic Smiles
NC(=S)C1CCCN(C1)C(=O)OC(C)(C)C
Isomeric Smiles
N1(C(=O)OC(C)(C)C)CC(C(=S)N)CCC1
Calculated Properties
JChem
Acid pKa
12.473133
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.4022597
LogD (pH = 7.4)
1.4022629
Log P
1.4022597
Molar Refractivity
67.7295
Polarizability
26.731754
Polar Surface Area
55.56
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