Molecule

ID:14372

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₂
Molecular Mass
176.17202
Exact Mass
176.05857751
Charge
0
InChI
InChI=1S/C9H8N2O2/c1-11-8(12)5-3-2-4-6(10)7(5)9(11)13/h2-4H,10H2,1H3
InChIKey
MQJSMQLGNZNTFD-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc2c1C(=O)N(C2=O)C
Isomeric Smiles
c12c(C(=O)N(C1=O)C)cccc2N
Calculated Properties
JChem
Acid pKa
19.166267
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.73811954
LogD (pH = 7.4)
0.7381725
Log P
0.7381731
Molar Refractivity
48.9119
Polarizability
17.154062
Polar Surface Area
63.4
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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