Molecule

ID:82061

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉N₃O
Molecular Mass
223.23006
Exact Mass
223.07456192
Charge
0
InChI
InChI=1S/C13H9N3O/c17-15-13-12(10-6-2-1-3-7-10)14-11-8-4-5-9-16(11)13/h1-9H
InChIKey
HYFJUZQWWMWFQT-UHFFFAOYSA-N
Canonic Smiles
O=Nc1c(nc2n1cccc2)c1ccccc1
Isomeric Smiles
n12c(c(c3ccccc3)nc1cccc2)N=O
Calculated Properties
JChem
LogD (pH = 7.4)
2.38
LogD (pH = 5.5)
1.96
Log P
2.96
Rotatable Bonds
2
H Donor
0
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
2.64
Polar Surface Area
46.73
Polarizability
23.20
Molar Refractivity
65.53
LOG S
-4.49
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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