Molecule

ID:18529

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₂
Molecular Mass
176.17202
Exact Mass
176.05857751
Charge
0
InChI
InChI=1S/C9H8N2O2/c1-6-3-2-4-8-10-7(9(12)13)5-11(6)8/h2-5H,1H3,(H,12,13)
InChIKey
ITABKLPNHAGZEG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cn2c(n1)cccc2C
Isomeric Smiles
c1(nc2n(c1)c(ccc2)C)C(=O)O
Calculated Properties
JChem
Acid pKa
2.0122485
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.038687
LogD (pH = 7.4)
-2.3329086
Log P
-0.6031928
Molar Refractivity
47.9703
Polarizability
17.417921
Polar Surface Area
54.6
Rotatable Bonds
1
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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