Molecule

ID:34843

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₄
Molecular Mass
249.2625
Exact Mass
249.10010797
Charge
0
InChI
InChI=1S/C13H15NO4/c15-12(16)11-7-4-8-14(11)13(17)18-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,15,16)
InChIKey
JXGVXCZADZNAMJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN1C(=O)OCc1ccccc1
Isomeric Smiles
N1(C(=O)OCc2ccccc2)C(C(=O)O)CCC1
Calculated Properties
JChem
Acid pKa
3.767218
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.12270247
LogD (pH = 7.4)
-1.4205657
Log P
1.8565651
Molar Refractivity
63.8664
Polarizability
24.946846
Polar Surface Area
66.84
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