Molecule

ID:115949

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₂
Molecular Mass
218.25176
Exact Mass
218.1055277
Charge
0
InChI
InChI=1S/C12H14N2O2/c1-2-16-12(15)8-7-11-13-9-5-3-4-6-10(9)14-11/h3-6H,2,7-8H2,1H3,(H,13,14)
InChIKey
JPJXAIMBLLYVCO-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)CCc1nc2c([nH]1)cccc2
Isomeric Smiles
n1c([nH]c2c1cccc2)CCC(=O)OCC
Calculated Properties
JChem
Acid pKa
11.823344
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4767864
LogD (pH = 7.4)
1.7061398
Log P
1.7101334
Molar Refractivity
59.8202
Polarizability
24.61602
Polar Surface Area
54.98
Rotatable Bonds
5
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