Molecule

ID:117725

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇N₃OS
Molecular Mass
239.33718
Exact Mass
239.10923318
Charge
0
InChI
InChI=1S/C11H17N3OS/c12-3-4-13-5-7-14(8-6-13)11(15)10-2-1-9-16-10/h1-2,9H,3-8,12H2
InChIKey
PVXJIFDYBAHEAA-UHFFFAOYSA-N
Canonic Smiles
NCCN1CCN(CC1)C(=O)c1cccs1
Isomeric Smiles
C(=O)(N1CCN(CC1)CCN)c1sccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.7622697
LogD (pH = 7.4)
-1.7053515
Log P
0.23425539
Molar Refractivity
65.8196
Polarizability
25.21408
Polar Surface Area
49.57
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