Molecule

ID:26265

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂S
Molecular Mass
232.34454
Exact Mass
232.10341952
Charge
0
InChI
InChI=1S/C13H16N2S/c1-13(2,3)10-6-4-9(5-7-10)11-8-16-12(14)15-11/h4-8H,1-3H3,(H2,14,15)
InChIKey
ABCNUVGFUGMTOA-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccc(cc1)c1csc(n1)N)(C)C
Isomeric Smiles
n1c(scc1c1ccc(C(C)(C)C)cc1)N
Calculated Properties
JChem
Acid pKa
16.70624
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.049926
LogD (pH = 7.4)
4.0652947
Log P
4.0654945
Molar Refractivity
68.8702
Polarizability
27.493376
Polar Surface Area
38.91
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