Molecule

ID:18074

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₃
Molecular Mass
235.27898
Exact Mass
235.12084341
Charge
0
InChI
InChI=1S/C13H17NO3/c1-2-17-13-9-12(4-3-11(13)10-15)14-5-7-16-8-6-14/h3-4,9-10H,2,5-8H2,1H3
InChIKey
DOQOWOPCNUBPKI-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(ccc1C=O)N1CCOCC1
Isomeric Smiles
N1(c2cc(c(cc2)C=O)OCC)CCOCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.7744281
LogD (pH = 7.4)
1.7744282
Log P
1.7744282
Molar Refractivity
67.3569
Polarizability
25.058222
Polar Surface Area
38.77
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