Molecule

ID:17169

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉N₃O₃
Molecular Mass
219.19676
Exact Mass
219.06439116
Charge
0
InChI
InChI=1S/C10H9N3O3/c14-9(15)2-1-8-12-10(13-16-8)7-3-5-11-6-4-7/h3-6H,1-2H2,(H,14,15)
InChIKey
QQAOPUYDACUNLY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1onc(n1)c1ccncc1
Isomeric Smiles
c1(c2ccncc2)nc(on1)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.137043
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.5063698
LogD (pH = 7.4)
-2.207569
Log P
0.72274977
Molar Refractivity
65.2623
Polarizability
20.929817
Polar Surface Area
89.11
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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