Molecule

ID:43958

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₂
Molecular Mass
216.23588
Exact Mass
216.08987763
Charge
0
InChI
InChI=1S/C12H12N2O2/c1-16-11-4-2-10(3-5-11)14-7-6-9(8-13)12(14)15/h2-5,9H,6-7H2,1H3
InChIKey
WJNKWJPPJNXMOJ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)N1CCC(C1=O)C#N
Isomeric Smiles
c1cc(ccc1N1C(=O)C(CC1)C#N)OC
Calculated Properties
JChem
Acid pKa
8.832965
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.93678236
LogD (pH = 7.4)
0.92143166
Log P
0.9369817
Molar Refractivity
58.6664
Polarizability
22.374615
Polar Surface Area
53.33
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