Molecule

ID:21297

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₃
Molecular Mass
235.27898
Exact Mass
235.12084341
Charge
0
InChI
InChI=1S/C13H17NO3/c1-9-5-3-4-6-12(9)17-10-7-11(14-8-10)13(15)16-2/h3-6,10-11,14H,7-8H2,1-2H3/t10?,11-/m0/s1
InChIKey
YEISCVVZJDZCHF-DTIOYNMSSA-N
Canonic Smiles
COC(=O)[C@H]1NCC(C1)Oc1ccccc1C
Isomeric Smiles
N1[C@H](C(=O)OC)CC(Oc2c(C)cccc2)C1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.666982
LogD (pH = 7.4)
1.6916394
Log P
1.748628
Molar Refractivity
63.4524
Polarizability
25.384514
Polar Surface Area
47.56
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