Molecule

ID:74749

General Information
Structure
MolImage
Molecular Formula
C₉H₆N₂O
Molecular Mass
158.15674
Exact Mass
158.04801282
Charge
0
InChI
InChI=1S/C9H6N2O/c10-5-6-1-2-7-4-9(12)11-8(7)3-6/h1-3H,4H2,(H,11,12)
InChIKey
NDVUETYYXRFYKO-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc2c(c1)NC(=O)C2
Isomeric Smiles
N#Cc1cc2c(cc1)CC(=O)N2
Calculated Properties
JChem
Acid pKa
11.812582
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.9281462
LogD (pH = 7.4)
0.9281296
Log P
0.92814636
Molar Refractivity
45.3065
Polarizability
16.30835
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
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Molecule Details
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References
Bioactivity
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