Molecule

ID:36012

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₂
Molecular Mass
218.25176
Exact Mass
218.1055277
Charge
0
InChI
InChI=1S/C12H14N2O2/c1-3-16-12(15)11-10(13)8-6-7(2)4-5-9(8)14-11/h4-6,14H,3,13H2,1-2H3
InChIKey
SMKHWBBDIZIBLD-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1[nH]c2c(c1N)cc(cc2)C
Isomeric Smiles
c1(ccc2[nH]c(c(c2c1)N)C(=O)OCC)C
Calculated Properties
JChem
Acid pKa
14.442969
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.6867893
LogD (pH = 7.4)
2.6867893
Log P
2.6867893
Molar Refractivity
63.5375
Polarizability
24.707525
Polar Surface Area
68.11
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