Molecule

ID:28311

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₃O
Molecular Mass
163.17656
Exact Mass
163.07456192
Charge
0
InChI
InChI=1S/C8H9N3O/c1-6-7(5-9-11(6)2)8-3-4-10-12-8/h3-5H,1-2H3
InChIKey
BNPQWZDZRNPLAU-UHFFFAOYSA-N
Canonic Smiles
Cn1ncc(c1C)c1ccno1
Isomeric Smiles
c1(c(n(nc1)C)C)c1oncc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.5323498
LogD (pH = 7.4)
0.532438
Log P
0.53243905
Molar Refractivity
56.5668
Polarizability
17.604078
Polar Surface Area
43.85
Rotatable Bonds
1
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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