Molecule

ID:57613

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₄
Molecular Mass
247.24662
Exact Mass
247.0844579
Charge
0
InChI
InChI=1S/C13H13NO4/c1-17-11-5-3-2-4-10(11)14-8-9-6-7-12(18-9)13(15)16/h2-7,14H,8H2,1H3,(H,15,16)
InChIKey
XTVXHKONEDADPT-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1NCc1ccc(o1)C(=O)O
Isomeric Smiles
o1c(ccc1C(=O)O)CNc1ccccc1OC
Calculated Properties
JChem
Acid pKa
2.9546645
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.6954154
LogD (pH = 7.4)
-1.8062205
Log P
0.8127443
Molar Refractivity
66.8522
Polarizability
24.66177
Polar Surface Area
71.7
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