Molecule

ID:114214

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₂
Molecular Mass
176.17202
Exact Mass
176.05857751
Charge
0
InChI
InChI=1S/C9H8N2O2/c1-6-2-4-8(13-6)7-3-5-9(12)11-10-7/h2-5H,1H3,(H,11,12)
InChIKey
CTUCDVXSQAWNGJ-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(nn1)c1ccc(o1)C
Isomeric Smiles
c1(oc(cc1)C)c1nnc(cc1)O
Calculated Properties
JChem
Acid pKa
8.023749
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3582993
LogD (pH = 7.4)
1.2683984
Log P
1.3595793
Molar Refractivity
48.3636
Polarizability
18.741388
Polar Surface Area
59.15
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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