Molecule

ID:123511

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃O
Molecular Mass
161.16068
Exact Mass
161.05891186
Charge
0
InChI
InChI=1S/C8H7N3O/c12-8-3-1-2-7(4-8)11-5-9-10-6-11/h1-6,12H
InChIKey
HGYDYAJSQGPQKI-UHFFFAOYSA-N
Canonic Smiles
Oc1cccc(c1)n1cnnc1
Isomeric Smiles
n1(c2cc(O)ccc2)cnnc1
Calculated Properties
JChem
Acid pKa
10.079279
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.47224635
LogD (pH = 7.4)
0.4714889
Log P
0.47239333
Molar Refractivity
56.2035
Polarizability
17.135763
Polar Surface Area
50.94
Rotatable Bonds
1
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
No Data Available
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Molecule Details
References
Bioactivity
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