Molecule

ID:52918

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O₄
Molecular Mass
251.23862
Exact Mass
251.09060591
Charge
0
InChI
InChI=1S/C11H13N3O4/c1-3-18-11(15)8(2)12-13-9-4-6-10(7-5-9)14(16)17/h4-7,13H,3H2,1-2H3/b12-8+
InChIKey
VSGYFZZDRUPMBM-XYOKQWHBSA-N
Canonic Smiles
CCOC(=O)/C(=N/Nc1ccc(cc1)[N+](=O)[O-])/C
Isomeric Smiles
C(=O)(/C(=N/Nc1ccc(cc1)[N+](=O)[O-])/C)OCC
Calculated Properties
JChem
Acid pKa
10.493418
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.856753
LogD (pH = 7.4)
2.856414
Log P
2.856758
Molar Refractivity
66.5698
Polarizability
24.109566
Polar Surface Area
96.51
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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