Molecule

ID:21085

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₃
Molecular Mass
235.27898
Exact Mass
235.12084341
Charge
0
InChI
InChI=1S/C13H17NO3/c1-16-13(15)8-10-2-4-11(5-3-10)17-12-6-7-14-9-12/h2-5,12,14H,6-9H2,1H3
InChIKey
ISWDBSTZMCWVHG-UHFFFAOYSA-N
Canonic Smiles
COC(=O)Cc1ccc(cc1)OC1CCNC1
Isomeric Smiles
C(=O)(Cc1ccc(OC2CCNC2)cc1)OC
Calculated Properties
JChem
Molar Refractivity
63.8889
Polarizability
25.455826
Polar Surface Area
47.56
Rotatable Bonds
5
Lipinski's Rule of Five
true
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.0474231
LogD (pH = 7.4)
-1.5614595
Log P
1.1830153
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