Molecule

ID:41155

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃O
Molecular Mass
175.18726
Exact Mass
175.07456192
Charge
0
InChI
InChI=1S/C9H9N3O/c13-5-8-1-3-9(4-2-8)12-7-10-6-11-12/h1-4,6-7,13H,5H2
InChIKey
KDBNYFBYMKEKAQ-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(cc1)n1ncnc1
Isomeric Smiles
n1(ncnc1)c1ccc(cc1)CO
Calculated Properties
JChem
Acid pKa
15.070931
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.60509706
LogD (pH = 7.4)
0.6051937
Log P
0.6051949
Molar Refractivity
50.4097
Polarizability
18.973293
Polar Surface Area
50.94
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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