Molecule

ID:18522

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃O
Molecular Mass
161.16068
Exact Mass
161.05891186
Charge
0
InChI
InChI=1S/C8H7N3O/c9-5-1-2-7-6(3-5)8(12)11-4-10-7/h1-4H,9H2,(H,10,11,12)
InChIKey
MAIZCACENPZNCN-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)c(=O)[nH]cn2
Isomeric Smiles
c12c(=O)[nH]cnc1ccc(c2)N
Calculated Properties
JChem
Acid pKa
10.217865
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.2928513
LogD (pH = 7.4)
-0.100319766
Log P
-0.10418416
Molar Refractivity
47.5998
Polarizability
16.138582
Polar Surface Area
67.48
Rotatable Bonds
0
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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