Molecule

ID:24983

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O
Molecular Mass
160.17262
Exact Mass
160.06366289
Charge
0
InChI
InChI=1S/C9H8N2O/c1-6(12)9-10-7-4-2-3-5-8(7)11-9/h2-5H,1H3,(H,10,11)
InChIKey
UYFMRVDIXXOWLR-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1nc2c([nH]1)cccc2
Isomeric Smiles
c1(nc2c([nH]1)cccc2)C(=O)C
Calculated Properties
JChem
Acid pKa
9.038225
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.1926326
LogD (pH = 7.4)
1.1860174
Log P
1.1946964
Molar Refractivity
44.8485
Polarizability
18.404541
Polar Surface Area
45.75
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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