Molecule

ID:56048

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃O
Molecular Mass
161.16068
Exact Mass
161.05891186
Charge
0
InChI
InChI=1S/C8H7N3O/c9-8-7(10-12-11-8)6-4-2-1-3-5-6/h1-5H,(H2,9,11)
InChIKey
APGIIVSHRRCAPU-UHFFFAOYSA-N
Canonic Smiles
Nc1nonc1c1ccccc1
Isomeric Smiles
n1c(c(no1)c1ccccc1)N
Calculated Properties
JChem
Acid pKa
13.945207
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3606983
LogD (pH = 7.4)
1.3606982
Log P
1.3606983
Molar Refractivity
46.2067
Polarizability
17.52563
Polar Surface Area
64.94
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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