Molecule

ID:64510

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)6-2-3-7-5-10-11-8(7)4-6/h2-5H,1H3,(H,10,11)
InChIKey
TUSICEWIXLMXEY-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc2c(c1)[nH]nc2
Isomeric Smiles
n1[nH]c2c(c1)ccc(C(=O)OC)c2
Calculated Properties
JChem
Acid pKa
9.861981
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2997552
LogD (pH = 7.4)
1.2983247
Log P
1.2997847
Molar Refractivity
48.0984
Polarizability
19.060883
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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