Molecule

ID:54185

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃O
Molecular Mass
175.18726
Exact Mass
175.07456192
Charge
0
InChI
InChI=1S/C9H9N3O/c13-6-7-5-11-9(12-7)8-3-1-2-4-10-8/h1-5,13H,6H2,(H,11,12)
InChIKey
YOFNCIVLJRZUKE-UHFFFAOYSA-N
Canonic Smiles
OCc1cnc([nH]1)c1ccccn1
Isomeric Smiles
c1(cnc([nH]1)c1ncccc1)CO
Calculated Properties
JChem
Acid pKa
10.542463
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.11407427
LogD (pH = 7.4)
0.19887625
Log P
0.2003753
Molar Refractivity
58.2789
Polarizability
18.97242
Polar Surface Area
61.8
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
No Data Available
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Molecule Details
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References
Bioactivity
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