Molecule

ID:119834

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃O₄
Molecular Mass
227.21722
Exact Mass
227.09060591
Charge
0
InChI
InChI=1S/C9H13N3O4/c1-5-6(2)12(16)4-11(5)7(9(14)15)3-8(10)13/h4,7H,3H2,1-2H3,(H2,10,13)(H,14,15)/t7-/m0/s1
InChIKey
HNBNYAFIWDRPTD-ZETCQYMHSA-N
Canonic Smiles
[O-][n+]1cn(c(c1C)C)[C@H](C(=O)O)CC(=O)N
Isomeric Smiles
[n+]1(cn(c(c1C)C)[C@@H](CC(=O)N)C(=O)O)[O-]
Calculated Properties
JChem
Acid pKa
3.518287
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.7292738
LogD (pH = 7.4)
-4.124475
Log P
-0.75437546
Molar Refractivity
55.0593
Polarizability
20.430515
Polar Surface Area
110.78
Rotatable Bonds
4
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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