Molecule

ID:36283

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈N₂O₅
Molecular Mass
318.32452
Exact Mass
318.12157169
Charge
0
InChI
InChI=1S/C16H18N2O5/c1-22-13-6-4-12(5-7-13)18(11-16(20)21)10-15(19)17-9-14-3-2-8-23-14/h2-8H,9-11H2,1H3,(H,17,19)(H,20,21)
InChIKey
IAZWNFVFIHMZRG-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)N(CC(=O)O)CC(=O)NCc1ccco1
Isomeric Smiles
N(CC(=O)NCc1occc1)(CC(=O)O)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
4.1724234
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.26377976
LogD (pH = 7.4)
-1.9709917
Log P
1.0810382
Molar Refractivity
82.8414
Polarizability
31.445726
Polar Surface Area
92.01
Rotatable Bonds
8
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