Molecule

ID:76652

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁NO₄
Molecular Mass
245.23074
Exact Mass
245.06880784
Charge
0
InChI
InChI=1S/C13H11NO4/c1-7-3-4-9(13(17)18)6-10(7)14-11(15)5-8(2)12(14)16/h3-6H,1-2H3,(H,17,18)
InChIKey
YXHMXXBDBSEGIW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(c(c1)N1C(=O)C=C(C1=O)C)C
Isomeric Smiles
N1(c2c(ccc(c2)C(=O)O)C)C(=O)C(=CC1=O)C
Calculated Properties
JChem
Acid pKa
4.1032314
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.40148753
LogD (pH = 7.4)
-1.2847072
Log P
1.8122864
Molar Refractivity
64.6802
Polarizability
23.974962
Polar Surface Area
74.68
Rotatable Bonds
2
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