Molecule

ID:34106

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₂
Molecular Mass
176.17202
Exact Mass
176.05857751
Charge
0
InChI
InChI=1S/C9H8N2O2/c12-6-8-10-9(11-13-8)7-4-2-1-3-5-7/h1-5,12H,6H2
InChIKey
NOIRXFZFSPXHIM-UHFFFAOYSA-N
Canonic Smiles
OCc1onc(n1)c1ccccc1
Isomeric Smiles
o1nc(nc1CO)c1ccccc1
Calculated Properties
JChem
Acid pKa
12.836078
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5545303
LogD (pH = 7.4)
1.5545287
Log P
1.5545303
Molar Refractivity
58.2281
Polarizability
18.179213
Polar Surface Area
59.15
Rotatable Bonds
2
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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