Molecule

ID:45949

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₂
Molecular Mass
219.27958
Exact Mass
219.12592879
Charge
0
InChI
InChI=1S/C13H17NO2/c1-3-4-10-5-6-12(13(7-10)15-2)16-11-8-14-9-11/h3,5-7,11,14H,1,4,8-9H2,2H3
InChIKey
ATDWYPRWWHGARF-UHFFFAOYSA-N
Canonic Smiles
C=CCc1ccc(c(c1)OC)OC1CNC1
Isomeric Smiles
c1(c(cc(cc1)CC=C)OC)OC1CNC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.5484126
LogD (pH = 7.4)
1.1133718
Log P
2.2803128
Molar Refractivity
63.6973
Polarizability
25.129616
Polar Surface Area
30.49
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