Molecule

ID:31528

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₄O₃
Molecular Mass
220.18482
Exact Mass
220.05964014
Charge
0
InChI
InChI=1S/C9H8N4O3/c14-8(15)5-16-7-4-2-1-3-6(7)9-10-12-13-11-9/h1-4H,5H2,(H,14,15)(H,10,11,12,13)
InChIKey
ADFOLGGCCGYZDB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ccccc1c1nnn[nH]1
Isomeric Smiles
c1(nnn[nH]1)c1c(OCC(=O)O)cccc1
Calculated Properties
JChem
Acid pKa
3.3367963
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-2.7057798
LogD (pH = 7.4)
-4.4258056
Log P
0.57411796
Molar Refractivity
65.968
Polarizability
20.63208
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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