Molecule

ID:41386

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₃O₃
Molecular Mass
251.28168
Exact Mass
251.12699142
Charge
0
InChI
InChI=1S/C12H17N3O3/c16-10-9-13-5-7-14(8-6-13)11-1-3-12(4-2-11)15(17)18/h1-4,16H,5-10H2
InChIKey
WVNPWSRYQDRSIS-UHFFFAOYSA-N
Canonic Smiles
OCCN1CCN(CC1)c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
N1(c2ccc(cc2)[N+](=O)[O-])CCN(CC1)CCO
Calculated Properties
JChem
Acid pKa
15.593097
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.7123246
LogD (pH = 7.4)
0.8795082
Log P
1.1782914
Molar Refractivity
69.1495
Polarizability
25.81977
Polar Surface Area
69.85
Rotatable Bonds
4
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