Molecule

ID:18558

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₄O₂
Molecular Mass
206.2013
Exact Mass
206.08037558
Charge
0
InChI
InChI=1S/C9H10N4O2/c1-5-6(4-10-13(5)2)7-3-8(9(14)15)12-11-7/h3-4H,1-2H3,(H,11,12)(H,14,15)
InChIKey
ISKMCDXREBOIHJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1n[nH]c(c1)c1cnn(c1C)C
Isomeric Smiles
c1(c2cc(n[nH]2)C(=O)O)c(n(nc1)C)C
Calculated Properties
JChem
Acid pKa
3.1913369
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.795944
LogD (pH = 7.4)
-2.9360616
Log P
0.24961124
Molar Refractivity
65.6964
Polarizability
20.779188
Polar Surface Area
83.8
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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