Molecule

ID:118621

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃O
Molecular Mass
175.18726
Exact Mass
175.07456192
Charge
0
InChI
InChI=1S/C9H9N3O/c13-6-10-5-9-11-7-3-1-2-4-8(7)12-9/h1-4,6H,5H2,(H,10,13)(H,11,12)
InChIKey
LUUZFBQKPILNLU-UHFFFAOYSA-N
Canonic Smiles
O=CNCc1nc2c([nH]1)cccc2
Isomeric Smiles
n1c([nH]c2c1cccc2)CNC=O
Calculated Properties
JChem
Acid pKa
11.475571
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.10263771
LogD (pH = 7.4)
0.22669543
Log P
0.22858678
Molar Refractivity
47.7222
Polarizability
19.533026
Polar Surface Area
57.78
Rotatable Bonds
2
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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