Molecule

ID:13287

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₃
Molecular Mass
192.17142
Exact Mass
192.05349213
Charge
0
InChI
InChI=1S/C9H8N2O3/c12-9(13)8-3-2-7(14-8)6-11-5-1-4-10-11/h1-5H,6H2,(H,12,13)
InChIKey
FZCNKLLKDQIBAZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(o1)Cn1cccn1
Isomeric Smiles
c1(oc(cc1)Cn1nccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1659343
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.5708394
LogD (pH = 7.4)
-2.6921206
Log P
0.49050856
Molar Refractivity
59.0986
Polarizability
17.793118
Polar Surface Area
68.26
Rotatable Bonds
3
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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