Molecule

ID:75709

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₄O₅
Molecular Mass
258.23126
Exact Mass
258.09641957
Charge
0
InChI
InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m0/s1
InChIKey
RTRQQBHATOEIAF-GIMIYPNGSA-N
Canonic Smiles
OC[C@@H]1O[C@@H]([C@H]([C@H]1O)O)n1cnc(c1N)C(=O)N
Isomeric Smiles
n1([C@H]2O[C@@H](CO)[C@@H]([C@@H]2O)O)c(c(C(=O)N)nc1)N
Calculated Properties
JChem
Acid pKa
12.449647
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-2.6328213
LogD (pH = 7.4)
-2.5593672
Log P
-2.5583196
Molar Refractivity
58.2692
Polarizability
22.46471
Polar Surface Area
156.85
Rotatable Bonds
3
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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