Molecule

ID:66478

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₃O₂
Molecular Mass
235.28228
Exact Mass
235.1320768
Charge
0
InChI
InChI=1S/C12H17N3O2/c1-13-6-8-14(9-7-13)10-11-2-4-12(5-3-11)15(16)17/h2-5H,6-10H2,1H3
InChIKey
TZZWNVPIAQKNTG-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)Cc1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
N1(CCN(CC1)Cc1ccc(cc1)[N+](=O)[O-])C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-0.8260133
LogD (pH = 7.4)
0.94408715
Log P
1.7017463
Molar Refractivity
66.9713
Polarizability
25.553568
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