Molecule

ID:17347

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₄O₂
Molecular Mass
206.2013
Exact Mass
206.08037558
Charge
0
InChI
InChI=1S/C9H10N4O2/c1-5-6(4-13(2)12-5)7-3-8(9(14)15)11-10-7/h3-4H,1-2H3,(H,10,11)(H,14,15)
InChIKey
YVDRJBGUCMZMDC-UHFFFAOYSA-N
Canonic Smiles
Cn1nc(c(c1)c1[nH]nc(c1)C(=O)O)C
Isomeric Smiles
c1(c2cc(n[nH]2)C(=O)O)c(nn(c1)C)C
Calculated Properties
JChem
Acid pKa
3.2441812
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.8644774
LogD (pH = 7.4)
-3.0042627
Log P
0.10827354
Molar Refractivity
65.1382
Polarizability
20.77919
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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