Molecule

ID:58298

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈N₂O
Molecular Mass
184.19402
Exact Mass
184.06366289
Charge
0
InChI
InChI=1S/C11H8N2O/c1-7-8-4-2-3-5-10(8)13-11(14)9(7)6-12/h2-5H,1H3,(H,13,14)
InChIKey
XNWOEPJJGKULBS-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(=O)[nH]c2c(c1C)cccc2
Isomeric Smiles
c1ccc2c(c1)c(c(c(=O)[nH]2)C#N)C
Calculated Properties
JChem
Acid pKa
12.475716
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7083955
LogD (pH = 7.4)
1.7083921
Log P
1.7083956
Molar Refractivity
54.6148
Polarizability
19.67098
Polar Surface Area
52.89
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
No Data Available
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Molecule Details
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References
Bioactivity
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