Molecule

ID:46089

General Information
Structure
Molecular Formula
C₁₃H₁₉NO₂
Molecular Mass
221.29546
Exact Mass
221.14157885
Charge
0
InChI
InChI=1S/C13H19NO2/c1-3-4-10-5-6-12(13(7-10)15-2)16-11-8-14-9-11/h5-7,11,14H,3-4,8-9H2,1-2H3
InChIKey
BKPYGMWVIBADKY-UHFFFAOYSA-N
Canonic Smiles
CCCc1ccc(c(c1)OC)OC1CNC1
Isomeric Smiles
c1(c(cc(cc1)CCC)OC)OC1CNC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.2524087
LogD (pH = 7.4)
1.4052427
Log P
2.5843008
Molar Refractivity
63.6532
Polarizability
25.292442
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