Molecule

ID:24766

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₂
Molecular Mass
176.17202
Exact Mass
176.05857751
Charge
0
InChI
InChI=1S/C9H8N2O2/c12-9(13)5-7-6-10-8-3-1-2-4-11(7)8/h1-4,6H,5H2,(H,12,13)
InChIKey
ZVBVKRNOISRONE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1cnc2n1cccc2
Isomeric Smiles
n12c(cnc1cccc2)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.869043
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.99955827
LogD (pH = 7.4)
-1.9697875
Log P
-0.9541983
Molar Refractivity
47.1215
Polarizability
17.504513
Polar Surface Area
54.6
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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