Molecule

ID:57461

General Information
Structure
Molecular Formula
C₁₂H₁₆N₂O₂
Molecular Mass
220.26764
Exact Mass
220.12117776
Charge
0
InChI
InChI=1S/C12H16N2O2/c1-10-6-8-13(9-7-10)11-2-4-12(5-3-11)14(15)16/h2-5,10H,6-9H2,1H3
InChIKey
QUDBEBFQYDWSTJ-UHFFFAOYSA-N
Canonic Smiles
CC1CCN(CC1)c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
c1(ccc(cc1)N1CCC(C)CC1)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.1586354
LogD (pH = 7.4)
3.1586587
Log P
3.158659
Molar Refractivity
64.5019
Polarizability
23.645994
Polar Surface Area
49.06
Rotatable Bonds
2
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