Molecule

ID:28453

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈N₂O
Molecular Mass
184.19402
Exact Mass
184.06366289
Charge
0
InChI
InChI=1S/C11H8N2O/c1-7(14)10-6-13-11-4-8(5-12)2-3-9(10)11/h2-4,6,13H,1H3
InChIKey
GRGVUXDVCKDSCC-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc2c(c1)[nH]cc2C(=O)C
Isomeric Smiles
c1(c[nH]c2c1ccc(C#N)c2)C(=O)C
Calculated Properties
JChem
Acid pKa
12.6220875
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4857515
LogD (pH = 7.4)
1.485749
Log P
1.4857515
Molar Refractivity
53.2689
Polarizability
21.12248
Polar Surface Area
56.65
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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