Molecule

ID:60326

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃O₃
Molecular Mass
207.18606
Exact Mass
207.06439116
Charge
0
InChI
InChI=1S/C9H9N3O3/c1-6-7(4-12-3-2-10-5-12)8(9(13)14)11-15-6/h2-3,5H,4H2,1H3,(H,13,14)
InChIKey
KJENJEJHBPHCQT-UHFFFAOYSA-N
Canonic Smiles
Cc1onc(c1Cn1cncc1)C(=O)O
Isomeric Smiles
o1c(c(c(n1)C(=O)O)Cn1cncc1)C
Calculated Properties
JChem
Acid pKa
3.6774406
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.4261609
LogD (pH = 7.4)
-1.1408615
Log P
-0.40113688
Molar Refractivity
51.998
Polarizability
18.73567
Polar Surface Area
81.15
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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