Molecule

ID:77489

General Information
Structure
Molecular Formula
C₁₂H₂₀N₂S
Molecular Mass
224.3656
Exact Mass
224.13471965
Charge
0
InChI
InChI=1S/C12H20N2S/c1-13-9-11-4-6-14(7-5-11)10-12-3-2-8-15-12/h2-3,8,11,13H,4-7,9-10H2,1H3
InChIKey
JXFQDIBOGWDEEL-UHFFFAOYSA-N
Canonic Smiles
CNCC1CCN(CC1)Cc1cccs1
Isomeric Smiles
s1c(ccc1)CN1CCC(CC1)CNC
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-4.591203
LogD (pH = 7.4)
-2.812773
Log P
1.9318829
Molar Refractivity
66.465
Polarizability
26.037945
Polar Surface Area
15.27
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