Molecule

ID:88637

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)6-5-11-7-3-2-4-10-8(6)7/h2-5,11H,1H3
InChIKey
LFOJQCBWPFHMJU-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1c[nH]c2c1nccc2
Isomeric Smiles
n1c2c(ccc1)[nH]cc2C(=O)OC
Calculated Properties
JChem
Acid pKa
10.559864
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2400638
LogD (pH = 7.4)
1.243328
Log P
1.2436627
Molar Refractivity
46.6409
Polarizability
19.07784
Polar Surface Area
54.98
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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