Molecule

ID:14705

General Information
Structure
Molecular Formula
C₁₆H₁₆N₂O₃
Molecular Mass
284.30984
Exact Mass
284.11609238
Charge
0
InChI
InChI=1S/C16H16N2O3/c19-15(18-14-8-4-5-9-17-14)10-13(11-16(20)21)12-6-2-1-3-7-12/h1-9,13H,10-11H2,(H,20,21)(H,17,18,19)
InChIKey
GSCMLKCGCNHMEB-UHFFFAOYSA-N
Canonic Smiles
O=C(CC(c1ccccc1)CC(=O)O)Nc1ccccn1
Isomeric Smiles
C(c1ccccc1)(CC(=O)Nc1ccccn1)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.5040944
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.8139974
LogD (pH = 7.4)
-0.83098775
Log P
1.57765
Molar Refractivity
79.2155
Polarizability
29.948446
Polar Surface Area
79.29
Rotatable Bonds
6
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