Molecule

ID:118591

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂S
Molecular Mass
216.30208
Exact Mass
216.07211939
Charge
0
InChI
InChI=1S/C12H12N2S/c1-2-8-14-11(9-13-12(14)15)10-6-4-3-5-7-10/h2-7,9H,1,8H2,(H,13,15)
InChIKey
HTTGXBLUWOXTPY-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(c[nH]c1=S)c1ccccc1
Isomeric Smiles
n1(c(=S)[nH]cc1c1ccccc1)CC=C
Calculated Properties
JChem
Acid pKa
10.227054
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
2.7748172
LogD (pH = 7.4)
2.7742271
Log P
2.7748249
Molar Refractivity
68.078
Polarizability
26.004063
Polar Surface Area
15.27
Rotatable Bonds
3
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