Molecule

ID:41281

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃O
Molecular Mass
175.18726
Exact Mass
175.07456192
Charge
0
InChI
InChI=1S/C9H9N3O/c13-7-8-6-12(11-10-8)9-4-2-1-3-5-9/h1-6,13H,7H2
InChIKey
UBFOXHGJGFQOFV-UHFFFAOYSA-N
Canonic Smiles
OCc1nnn(c1)c1ccccc1
Isomeric Smiles
n1n(cc(n1)CO)c1ccccc1
Calculated Properties
JChem
Acid pKa
13.866648
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.99231
LogD (pH = 7.4)
0.99231046
Log P
0.9923106
Molar Refractivity
49.0704
Polarizability
18.980246
Polar Surface Area
50.94
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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