Molecule

ID:76584

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂O₂
Molecular Mass
188.18272
Exact Mass
188.05857751
Charge
0
InChI
InChI=1S/C10H8N2O2/c13-6-8-5-11-12-10(8)7-2-1-3-9(14)4-7/h1-6,14H,(H,11,12)
InChIKey
XUQTWETXPMIQRW-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c[nH]nc1c1cccc(c1)O
Isomeric Smiles
n1c(c2cc(ccc2)O)c(c[nH]1)C=O
Calculated Properties
JChem
Acid pKa
9.543577
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.719368
LogD (pH = 7.4)
1.7163522
Log P
1.7194425
Molar Refractivity
53.0745
Polarizability
20.588585
Polar Surface Area
65.98
Rotatable Bonds
2
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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