Molecule

ID:65684

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₂
Molecular Mass
176.17202
Exact Mass
176.05857751
Charge
0
InChI
InChI=1S/C9H8N2O2/c1-13-9(12)7-3-2-6-4-5-10-8(6)11-7/h2-5H,1H3,(H,10,11)
InChIKey
XNOPDFAJQROROS-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc2c(n1)[nH]cc2
Isomeric Smiles
c1c(nc2c(c1)cc[nH]2)C(=O)OC
Calculated Properties
JChem
Acid pKa
15.381865
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.411058
LogD (pH = 7.4)
1.4111239
Log P
1.4111247
Molar Refractivity
46.5935
Polarizability
18.40795
Polar Surface Area
54.98
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
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Molecule Details
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References
Bioactivity
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