Molecule

ID:116411

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅NO₂
Molecular Mass
229.2744
Exact Mass
229.11027873
Charge
0
InChI
InChI=1S/C14H15NO2/c1-3-17-14(16)13-10(2)15-9-12(13)11-7-5-4-6-8-11/h4-9,15H,3H2,1-2H3
InChIKey
ITWKYSAIWTTWLJ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(C)[nH]cc1c1ccccc1
Isomeric Smiles
c1(c(c[nH]c1C)c1ccccc1)C(=O)OCC
Calculated Properties
JChem
Acid pKa
13.779023
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.2602015
LogD (pH = 7.4)
3.2602015
Log P
3.2602015
Molar Refractivity
67.8766
Polarizability
27.042429
Polar Surface Area
42.09
Rotatable Bonds
4
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