Molecule

ID:92821

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅N₃O₂
Molecular Mass
221.2557
Exact Mass
221.11642674
Charge
0
InChI
InChI=1S/C11H15N3O2/c1-12-5-7-13(8-6-12)10-3-2-4-11(9-10)14(15)16/h2-4,9H,5-8H2,1H3
InChIKey
IIRKKCDXJIXWHI-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)c1cccc(c1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cccc(c1)N1CCN(CC1)C)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-0.20619965
LogD (pH = 7.4)
1.463791
Log P
1.8683934
Molar Refractivity
63.8614
Polarizability
23.338078
Polar Surface Area
52.3
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