Molecule
ID:124048
General Information
Molecular Formula
C₈H₇N₃O
Molecular Mass
161.16068
Exact Mass
161.05891186
Charge
0
InChI
InChI=1S/C8H7N3O/c9-8-10-7(11-12-8)6-4-2-1-3-5-6/h1-5H,(H2,9,10,11)
InChIKey
DZHVJUCGKWKRTO-UHFFFAOYSA-N
Canonic Smiles
Nc1onc(n1)c1ccccc1
Isomeric Smiles
n1c(noc1N)c1ccccc1
Calculated Properties
JChem
Acid pKa
11.657237
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0560791
LogD (pH = 7.4)
2.0560582
Log P
2.0560813
Molar Refractivity
56.2589
Polarizability
16.847767
Polar Surface Area
64.94
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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