Molecule

ID:17571

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₄O₄
Molecular Mass
238.2001
Exact Mass
238.07020482
Charge
0
InChI
InChI=1S/C9H10N4O4/c1-11-7-6(8(16)12(2)9(11)17)10-4-13(7)3-5(14)15/h4H,3H2,1-2H3,(H,14,15)
InChIKey
BGEGJDQJVUMDLU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1cnc2c1n(C)c(=O)n(c2=O)C
Isomeric Smiles
c12c(c(=O)n(c(=O)n2C)C)ncn1CC(=O)O
Calculated Properties
JChem
Acid pKa
3.3499382
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-3.314168
LogD (pH = 7.4)
-4.538298
Log P
-1.3740739
Molar Refractivity
54.6061
Polarizability
20.458887
Polar Surface Area
95.74
Rotatable Bonds
2
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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