Molecule

ID:41194

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO₄
Molecular Mass
239.26768
Exact Mass
239.11575803
Charge
0
InChI
InChI=1S/C12H17NO4/c1-3-17-10-5-4-8(6-11(10)16-2)9(13)7-12(14)15/h4-6,9H,3,7,13H2,1-2H3,(H,14,15)
InChIKey
OOKYWAXNZYBZER-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1OC)C(CC(=O)O)N
Isomeric Smiles
C(C(=O)O)C(c1cc(c(cc1)OCC)OC)N
Calculated Properties
JChem
Acid pKa
3.303381
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.3495933
LogD (pH = 7.4)
-1.3490365
Log P
-1.3480452
Molar Refractivity
62.6606
Polarizability
24.788334
Polar Surface Area
81.78
Rotatable Bonds
6
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