Molecule

ID:26321

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂S
Molecular Mass
220.33384
Exact Mass
220.10341952
Charge
0
InChI
InChI=1S/C12H16N2S/c1-2-3-8-4-5-9-10(7-13)12(14)15-11(9)6-8/h8H,2-6,14H2,1H3
InChIKey
CMJOQDLSCOMRQU-UHFFFAOYSA-N
Canonic Smiles
CCCC1CCc2c(C1)sc(c2C#N)N
Isomeric Smiles
c1(c(sc2c1CCC(C2)CCC)N)C#N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.707704
LogD (pH = 7.4)
3.707704
Log P
3.707704
Molar Refractivity
63.9166
Polarizability
23.948118
Polar Surface Area
49.81
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