Molecule

ID:12828

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₃
Molecular Mass
232.23528
Exact Mass
232.08479225
Charge
0
InChI
InChI=1S/C12H12N2O3/c1-7(12(16)17)10-8-5-3-4-6-9(8)11(15)14(2)13-10/h3-7H,1-2H3,(H,16,17)
InChIKey
LJHCOVCVTPGZNT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(c1nn(C)c(=O)c2c1cccc2)C
Isomeric Smiles
n1n(c(=O)c2c(c1C(C(=O)O)C)cccc2)C
Calculated Properties
JChem
Acid pKa
3.7499762
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.2566287
LogD (pH = 7.4)
-1.7907325
Log P
1.4939249
Molar Refractivity
61.8116
Polarizability
22.91439
Polar Surface Area
69.97
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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