Molecule

ID:102142

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₃
Molecular Mass
236.26704
Exact Mass
236.11609238
Charge
0
InChI
InChI=1S/C12H16N2O3/c1-8(13)11(15)14-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3,(H,14,15)(H,16,17)
InChIKey
OMNVYXHOSHNURL-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)NC(C(=O)O)Cc1ccccc1)N
Isomeric Smiles
CC(N)C(=O)NC(Cc1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7932668
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.7270129
LogD (pH = 7.4)
-1.7596071
Log P
-1.723381
Molar Refractivity
62.4137
Polarizability
24.63943
Polar Surface Area
92.42
Rotatable Bonds
5
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
References
Bioactivity
Navigation