Molecule

ID:44851

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₂
Molecular Mass
176.17202
Exact Mass
176.05857751
Charge
0
InChI
InChI=1S/C9H8N2O2/c12-8-5-10-9(13)6-3-1-2-4-7(6)11-8/h1-4H,5H2,(H,10,13)(H,11,12)
InChIKey
AZHGGDCFQPMANU-UHFFFAOYSA-N
Canonic Smiles
O=C1CNC(=O)c2c(N1)cccc2
Isomeric Smiles
c1ccc2c(c1)NC(=O)CNC2=O
Calculated Properties
JChem
Acid pKa
12.136614
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.63660145
LogD (pH = 7.4)
0.636594
Log P
0.63660157
Molar Refractivity
48.337
Polarizability
17.346539
Polar Surface Area
58.2
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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