Molecule

ID:83759

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₃O₄
Molecular Mass
239.22792
Exact Mass
239.09060591
Charge
0
InChI
InChI=1S/C10H13N3O4/c1-3-11(4-2)9-6-5-8(12(14)15)7-10(9)13(16)17/h5-7H,3-4H2,1-2H3
InChIKey
RAYYZJTYTUPECK-UHFFFAOYSA-N
Canonic Smiles
CCN(c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])CC
Isomeric Smiles
[N+](=O)(c1cc(ccc1N(CC)CC)[N+](=O)[O-])[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.6748738
LogD (pH = 7.4)
2.674874
Log P
2.674874
Molar Refractivity
64.6332
Polarizability
22.661047
Polar Surface Area
94.88
Rotatable Bonds
5
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
References
Bioactivity
Navigation