Molecule

ID:75272

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)11-9(13)8(12)10-6/h2-4H,1H3,(H,10,12)(H,11,13)
InChIKey
HOHZZPCLZWZMOM-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)nc(c(n2)O)O
Isomeric Smiles
n1c(c(nc2cc(ccc12)C)O)O
Calculated Properties
JChem
Acid pKa
11.367721
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.394283
LogD (pH = 7.4)
2.394238
Log P
2.3942842
Molar Refractivity
47.0804
Polarizability
19.029268
Polar Surface Area
66.24
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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