Molecule

ID:113459

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂S
Molecular Mass
220.33384
Exact Mass
220.10341952
Charge
0
InChI
InChI=1S/C12H16N2S/c1-2-3-6-9-14-11-8-5-4-7-10(11)13-12(14)15/h4-5,7-8H,2-3,6,9H2,1H3,(H,13,15)
InChIKey
RCMNTIVCOFKVJY-UHFFFAOYSA-N
Canonic Smiles
CCCCCn1c(S)nc2c1cccc2
Isomeric Smiles
c1(nc2c(n1CCCCC)cccc2)S
Calculated Properties
JChem
Acid pKa
8.448564
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.0050154
LogD (pH = 7.4)
3.993054
Log P
4.0291047
Molar Refractivity
65.8229
Polarizability
26.89168
Polar Surface Area
17.82
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