Molecule

ID:69239

General Information
Structure
Molecular Formula
C₈H₁₂N₂S
Molecular Mass
168.25928
Exact Mass
168.07211939
Charge
0
InChI
InChI=1S/C8H12N2S/c1-2-8(11-7-1)10-5-3-9-4-6-10/h1-2,7,9H,3-6H2
InChIKey
ANGVDUJFWRWPCE-UHFFFAOYSA-N
Canonic Smiles
N1CCN(CC1)c1cccs1
Isomeric Smiles
N1(CCNCC1)c1cccs1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.4671808
LogD (pH = 7.4)
0.101598695
Log P
1.4917992
Molar Refractivity
47.5077
Polarizability
18.272982
Polar Surface Area
15.27
Rotatable Bonds
1
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