Molecule

ID:17090

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₄O₃
Molecular Mass
220.18482
Exact Mass
220.05964014
Charge
0
InChI
InChI=1S/C9H8N4O3/c14-9(15)5-16-8-3-1-7(2-4-8)13-6-10-11-12-13/h1-4,6H,5H2,(H,14,15)
InChIKey
LFHALYQHTJOQOT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ccc(cc1)n1cnnn1
Isomeric Smiles
c1(n2cnnn2)ccc(cc1)OCC(=O)O
Calculated Properties
JChem
Acid pKa
3.1492276
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-1.9938766
LogD (pH = 7.4)
-3.1229756
Log P
0.3309822
Molar Refractivity
55.5407
Polarizability
20.620028
Polar Surface Area
90.13
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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