Molecule

ID:42476

General Information
Structure
Molecular Formula
C₁₃H₁₁NO₄
Molecular Mass
245.23074
Exact Mass
245.06880784
Charge
0
InChI
InChI=1S/C13H11NO4/c1-18-10-4-2-8(3-5-10)12(15)9-6-11(13(16)17)14-7-9/h2-7,14H,1H3,(H,16,17)
InChIKey
LWMMMKLOIMOKBF-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C(=O)c1c[nH]c(c1)C(=O)O
Isomeric Smiles
c1(cc([nH]c1)C(=O)O)C(=O)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
3.5932057
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.030485926
LogD (pH = 7.4)
-1.4129624
Log P
1.9323957
Molar Refractivity
64.9892
Polarizability
24.568577
Polar Surface Area
79.39
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