Molecule

ID:124054

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₅O₅
Molecular Mass
311.29388
Exact Mass
311.12296867
Charge
0
InChI
InChI=1S/C12H16N4O2.HNO3/c1-17-9-5-3-8(7-10(9)18-2)4-6-11-14-12(13)16-15-11;2-1(3)4/h3,5,7H,4,6H2,1-2H3,(H3,13,14,15,16);(H,2,3,4)
InChIKey
UICCZSPKQBGEGC-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)O.COc1cc(CCc2[nH]nc(n2)N)ccc1OC
Isomeric Smiles
n1c(n[nH]c1CCc1cc(c(cc1)OC)OC)N.[N+](=O)([O-])O
Calculated Properties
JChem
Acid pKa
13.270869
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.5261232
LogD (pH = 7.4)
1.5273843
Log P
1.527401
Molar Refractivity
70.2559
Polarizability
25.568804
Polar Surface Area
86.05
Rotatable Bonds
5
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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