Molecule

ID:79392

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃NO₄
Molecular Mass
259.25732
Exact Mass
259.0844579
Charge
0
InChI
InChI=1S/C14H13NO4/c16-9-11-3-7-14(8-4-11)19-10-12-1-5-13(6-2-12)15(17)18/h1-8,16H,9-10H2
InChIKey
KOWPGVRQGGSKNI-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(cc1)OCc1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1ccc(cc1)COc1ccc(cc1)CO)[O-]
Calculated Properties
JChem
Acid pKa
15.0197
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.712682
LogD (pH = 7.4)
2.712682
Log P
2.712682
Molar Refractivity
71.2744
Polarizability
26.759272
Polar Surface Area
75.28
Rotatable Bonds
5
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