Molecule

ID:65648

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈N₂O
Molecular Mass
184.19402
Exact Mass
184.06366289
Charge
0
InChI
InChI=1S/C11H8N2O/c14-6-2-3-9-7-11-10(13-8-9)4-1-5-12-11/h1,4-5,7-8,14H,6H2
InChIKey
FKSXJOBJORBUKZ-UHFFFAOYSA-N
Canonic Smiles
OCC#Cc1cnc2c(c1)nccc2
Isomeric Smiles
c1c(cc2c(n1)cccn2)C#CCO
Calculated Properties
JChem
Acid pKa
14.073042
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0055635
LogD (pH = 7.4)
1.0055724
Log P
1.0055726
Molar Refractivity
49.8982
Polarizability
21.099167
Polar Surface Area
46.01
Rotatable Bonds
2
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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