Molecule

ID:57983

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉N₃O₃
Molecular Mass
219.19676
Exact Mass
219.06439116
Charge
0
InChI
InChI=1S/C10H9N3O3/c14-10(15)5-16-9-4-2-1-3-8(9)13-6-11-12-7-13/h1-4,6-7H,5H2,(H,14,15)
InChIKey
DOHHSZNQWNXEAM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ccccc1n1cnnc1
Isomeric Smiles
n1cn(cn1)c1ccccc1OCC(=O)O
Calculated Properties
JChem
Acid pKa
3.4460995
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.8451557
LogD (pH = 7.4)
-4.2746654
Log P
-0.95829374
Molar Refractivity
66.7704
Polarizability
21.453402
Polar Surface Area
77.24
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
Molecule Details
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References
Bioactivity
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