Molecule

ID:60944

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀N₄O₄
Molecular Mass
214.1787
Exact Mass
214.07020482
Charge
0
InChI
InChI=1S/C7H10N4O4/c8-7-9-3-10-11(7)2-4(6(14)15)1-5(12)13/h3-4H,1-2H2,(H,12,13)(H,14,15)(H2,8,9,10)
InChIKey
HOZPQKAFTAJFJI-UHFFFAOYSA-N
Canonic Smiles
Nc1ncnn1CC(C(=O)O)CC(=O)O
Isomeric Smiles
n1(c(ncn1)N)CC(C(=O)O)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.0476542
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-3.7891743
LogD (pH = 7.4)
-6.817616
Log P
-2.5424104
Molar Refractivity
59.9341
Polarizability
17.943745
Polar Surface Area
131.33
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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