Molecule

ID:121342

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₃
Molecular Mass
236.26704
Exact Mass
236.11609238
Charge
0
InChI
InChI=1S/C12H16N2O3/c1-12(2,3)14-11(17)13-9-7-5-4-6-8(9)10(15)16/h4-7H,1-3H3,(H,15,16)(H2,13,14,17)
InChIKey
MMKBQJLJFWOKMK-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(C)(C)C)Nc1ccccc1C(=O)O
Isomeric Smiles
c1(c(NC(=O)NC(C)(C)C)cccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5310633
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.5008377
LogD (pH = 7.4)
-0.9032449
Log P
2.4626293
Molar Refractivity
65.5562
Polarizability
24.222424
Polar Surface Area
78.43
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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