Molecule

ID:69293

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₃
Molecular Mass
236.26704
Exact Mass
236.11609238
Charge
0
InChI
InChI=1S/C12H16N2O3/c15-9-10-2-1-7-13(8-10)11-3-5-12(6-4-11)14(16)17/h3-6,10,15H,1-2,7-9H2
InChIKey
GHESWKCVPRIYLS-UHFFFAOYSA-N
Canonic Smiles
OCC1CCCN(C1)c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
C(O)C1CN(CCC1)c1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
15.430763
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.8414834
LogD (pH = 7.4)
1.8414909
Log P
1.841491
Molar Refractivity
65.2506
Polarizability
24.290386
Polar Surface Area
66.61
Rotatable Bonds
3
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