Molecule

ID:116059

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉N₃O
Molecular Mass
199.20866
Exact Mass
199.07456192
Charge
0
InChI
InChI=1S/C11H9N3O/c1-7-13-11(15-14-7)9-3-2-8-4-5-12-10(8)6-9/h2-6,12H,1H3
InChIKey
WLUZSHRIDNWJMS-UHFFFAOYSA-N
Canonic Smiles
Cc1noc(n1)c1ccc2c(c1)[nH]cc2
Isomeric Smiles
n1c(onc1C)c1cc2[nH]ccc2cc1
Calculated Properties
JChem
Acid pKa
15.918596
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.4761777
LogD (pH = 7.4)
2.476178
Log P
2.476178
Molar Refractivity
67.4866
Polarizability
22.695814
Polar Surface Area
54.71
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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