Molecule

ID:16150

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₂
Molecular Mass
176.17202
Exact Mass
176.05857751
Charge
0
InChI
InChI=1S/C9H8N2O2/c1-5-2-3-6-7(4-5)11-8(10-6)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
InChIKey
ZCDFRCAJGXZHBJ-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)nc([nH]2)C(=O)O
Isomeric Smiles
c1(nc2c([nH]1)ccc(c2)C)C(=O)O
Calculated Properties
JChem
Acid pKa
1.8939128
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.44533694
LogD (pH = 7.4)
-1.6290578
Log P
1.1655265
Molar Refractivity
46.7431
Polarizability
18.746338
Polar Surface Area
65.98
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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