Molecule

ID:131498

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₄O₇
Molecular Mass
312.23558
Exact Mass
312.07059874
Charge
0
InChI
InChI=1S/C11H12N4O7/c12-10(16)4-3-8(11(17)18)13-7-2-1-6(14(19)20)5-9(7)15(21)22/h1-2,5,8,13H,3-4H2,(H2,12,16)(H,17,18)
InChIKey
OLIFDVJRECUYJH-UHFFFAOYSA-N
Canonic Smiles
NC(=O)CCC(C(=O)O)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])NC(CCC(=O)N)C(=O)O
Calculated Properties
JChem
Acid pKa
2.6934814
H Acceptors
8
H Donor
3
LogD (pH = 5.5)
-1.869343
LogD (pH = 7.4)
-2.6389177
Log P
0.8626466
Molar Refractivity
74.0923
Polarizability
26.511517
Polar Surface Area
184.06
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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