Molecule

ID:12829

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₃
Molecular Mass
232.23528
Exact Mass
232.08479225
Charge
0
InChI
InChI=1S/C12H12N2O3/c1-2-10-8-5-3-4-6-9(8)12(17)14(13-10)7-11(15)16/h3-6H,2,7H2,1H3,(H,15,16)
InChIKey
XMXGZKRVENSZAK-UHFFFAOYSA-N
Canonic Smiles
CCc1nn(CC(=O)O)c(=O)c2c1cccc2
Isomeric Smiles
c1cc2c(cc1)c(nn(c2=O)CC(=O)O)CC
Calculated Properties
JChem
Acid pKa
3.4328907
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.8189548
LogD (pH = 7.4)
-2.157161
Log P
1.2372293
Molar Refractivity
61.6045
Polarizability
22.914917
Polar Surface Area
69.97
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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