Molecule

ID:132010

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃O₆
Molecular Mass
297.264
Exact Mass
297.09608522
Charge
0
InChI
InChI=1S/C12H15N3O6/c1-2-3-4-10(12(16)17)13-9-6-5-8(14(18)19)7-11(9)15(20)21/h5-7,10,13H,2-4H2,1H3,(H,16,17)
InChIKey
BXMHDHVQCLEBPS-UHFFFAOYSA-N
Canonic Smiles
CCCCC(C(=O)O)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
CCCCC(C(=O)O)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
2.8489146
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
0.8363137
LogD (pH = 7.4)
-0.055656977
Log P
3.4343996
Molar Refractivity
75.2057
Polarizability
26.972801
Polar Surface Area
140.97
Rotatable Bonds
8
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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