Molecule

ID:28189

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₆O₃
Molecular Mass
238.2034
Exact Mass
238.08143821
Charge
0
InChI
InChI=1S/C8H10N6O3/c1-3(2)5-4(8(15)16)10-13-14(5)7-6(9)11-17-12-7/h3H,1-2H3,(H2,9,11)(H,15,16)
InChIKey
WPEYHXAUVAYIRI-UHFFFAOYSA-N
Canonic Smiles
CC(c1c(nnn1c1nonc1N)C(=O)O)C
Isomeric Smiles
n1(c2c(non2)N)nnc(c1C(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
2.8342078
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
-1.853817
LogD (pH = 7.4)
-2.733786
Log P
0.7575126
Molar Refractivity
59.5042
Polarizability
20.216616
Polar Surface Area
132.95
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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