Molecule

ID:115670

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂S
Molecular Mass
216.30208
Exact Mass
216.07211939
Charge
0
InChI
InChI=1S/C12H12N2S/c1-10-8-11-4-2-3-5-12(11)14(10)7-6-13-9-15/h2-5,8H,6-7H2,1H3
InChIKey
SZFWFSHKZQKIDJ-UHFFFAOYSA-N
Canonic Smiles
S=C=NCCn1c(C)cc2c1cccc2
Isomeric Smiles
n1(c(cc2c1cccc2)C)CCN=C=S
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.3933704
LogD (pH = 7.4)
3.3933704
Log P
3.3933704
Molar Refractivity
66.551
Polarizability
26.707094
Polar Surface Area
17.29
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