Molecule

ID:28454

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈N₂O
Molecular Mass
184.19402
Exact Mass
184.06366289
Charge
0
InChI
InChI=1S/C11H8N2O/c1-8(14)13-5-4-10-3-2-9(7-12)6-11(10)13/h2-6H,1H3
InChIKey
NBLADPUTDHKBTD-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc2c(c1)n(cc2)C(=O)C
Isomeric Smiles
n1(c2c(cc1)ccc(C#N)c2)C(=O)C
Calculated Properties
JChem
Acid pKa
19.967665
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.2479131
LogD (pH = 7.4)
1.2479131
Log P
1.2479131
Molar Refractivity
52.1364
Polarizability
21.118196
Polar Surface Area
45.79
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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