Molecule

ID:54308

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₄S
Molecular Mass
246.33136
Exact Mass
246.09391747
Charge
0
InChI
InChI=1S/C12H14N4S/c1-2-4-10(5-3-1)11-14-12(17-15-11)16-8-6-13-7-9-16/h1-5,13H,6-9H2
InChIKey
UMFMHSLRNJBGKO-UHFFFAOYSA-N
Canonic Smiles
N1CCN(CC1)c1snc(n1)c1ccccc1
Isomeric Smiles
c1(c2ccccc2)nsc(n1)N1CCNCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.07733827
LogD (pH = 7.4)
1.6082559
Log P
2.845455
Molar Refractivity
81.1481
Polarizability
26.805956
Polar Surface Area
41.05
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