Molecule

ID:11206

General Information
Structure
Molecular Formula
C₁₁H₁₅NO₄
Molecular Mass
225.2411
Exact Mass
225.10010797
Charge
0
InChI
InChI=1S/C11H15NO4/c13-4-3-12-10(14)8-6-1-2-7(5-6)9(8)11(15)16/h1-2,6-9,13H,3-5H2,(H,12,14)(H,15,16)
InChIKey
HIPBOCNLZIVYDL-UHFFFAOYSA-N
Canonic Smiles
OCCNC(=O)C1C2C=CC(C1C(=O)O)C2
Isomeric Smiles
C12C(C(C(C=C1)C2)C(=O)O)C(=O)NCCO
Calculated Properties
JChem
Acid pKa
4.2632113
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-2.1157067
LogD (pH = 7.4)
-3.846118
Log P
-0.8566456
Molar Refractivity
56.9076
Polarizability
21.729435
Polar Surface Area
86.63
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