Molecule

ID:41284

General Information
Structure
Molecular Formula
C₁₂H₁₆N₂O₃
Molecular Mass
236.26704
Exact Mass
236.11609238
Charge
0
InChI
InChI=1S/C12H16N2O3/c1-9-3-2-4-10(7-9)12(17)14-8-11(16)13-5-6-15/h2-4,7,15H,5-6,8H2,1H3,(H,13,16)(H,14,17)
InChIKey
NCPXTDOSHQTQIG-UHFFFAOYSA-N
Canonic Smiles
OCCNC(=O)CNC(=O)c1cccc(c1)C
Isomeric Smiles
C(=O)(NCC(=O)NCCO)c1cc(ccc1)C
Calculated Properties
JChem
Acid pKa
14.735071
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.23440178
LogD (pH = 7.4)
-0.2344017
Log P
-0.23440169
Molar Refractivity
64.1701
Polarizability
24.15165
Polar Surface Area
78.43
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
暂无数据
点击上传数据
References
Bioactivity
Navigation