Molecule

ID:117698

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₄O₃
Molecular Mass
220.18482
Exact Mass
220.05964014
Charge
0
InChI
InChI=1S/C9H8N4O3/c14-9(15)6-1-3-7(4-2-6)16-5-8-10-12-13-11-8/h1-4H,5H2,(H,14,15)(H,10,11,12,13)
InChIKey
DJUCOBREGDVEJG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)OCc1nnn[nH]1
Isomeric Smiles
n1nc([nH]n1)COc1ccc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
3.7199063
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-1.9951192
LogD (pH = 7.4)
-4.00497
Log P
0.52658683
Molar Refractivity
55.9776
Polarizability
19.970243
Polar Surface Area
100.99
Rotatable Bonds
4
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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