Molecule

ID:58309

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₄
Molecular Mass
262.26126
Exact Mass
262.09535694
Charge
0
InChI
InChI=1S/C13H14N2O4/c1-8(16)14-10-2-4-11(5-3-10)15-7-9(13(18)19)6-12(15)17/h2-5,9H,6-7H2,1H3,(H,14,16)(H,18,19)
InChIKey
CMQAUGMSLZEXFP-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc(cc1)N1CC(CC1=O)C(=O)O
Isomeric Smiles
N1(C(=O)CC(C1)C(=O)O)c1ccc(NC(=O)C)cc1
Calculated Properties
Provided by Enamine
CLogP
0.74
H Donor
2
Polar Surface Area
86.71
Rotatable Bonds
3
JChem
Log P
-0.08
LogD (pH = 7.4)
-3.29
LogD (pH = 5.5)
-1.67
Rotatable Bonds
3
H Donor
2
H Acceptors
4
Polar Surface Area
86.71
Molar Refractivity
67
Polarizability
26.48
Acid pKa
3.92
Lipinski's Rule of Five
true
LOG S
-1.96
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