Molecule

ID:76593

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃O
Molecular Mass
175.18726
Exact Mass
175.07456192
Charge
0
InChI
InChI=1S/C9H9N3O/c10-8(13)5-9-11-6-3-1-2-4-7(6)12-9/h1-4H,5H2,(H2,10,13)(H,11,12)
InChIKey
STRDCKXOEFPOCT-UHFFFAOYSA-N
Canonic Smiles
NC(=O)Cc1nc2c([nH]1)cccc2
Isomeric Smiles
n1c(CC(=O)N)[nH]c2c1cccc2
Calculated Properties
JChem
Acid pKa
10.625589
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.3016034
LogD (pH = 7.4)
0.4650411
Log P
0.46785456
Molar Refractivity
47.5755
Polarizability
19.533417
Polar Surface Area
71.77
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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