Molecule

ID:66492

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₃O₂
Molecular Mass
235.28228
Exact Mass
235.1320768
Charge
0
InChI
InChI=1S/C12H17N3O2/c1-2-13-7-9-14(10-8-13)11-3-5-12(6-4-11)15(16)17/h3-6H,2,7-10H2,1H3
InChIKey
XEWICNRVCQLKIG-UHFFFAOYSA-N
Canonic Smiles
CCN1CCN(CC1)c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
N1(CCN(CC1)c1ccc(cc1)[N+](=O)[O-])CC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-0.075969085
LogD (pH = 7.4)
1.660339
Log P
2.2252014
Molar Refractivity
67.6058
Polarizability
25.174578
Polar Surface Area
49.62
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