Molecule

ID:12575

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₃
Molecular Mass
232.23528
Exact Mass
232.08479225
Charge
0
InChI
InChI=1S/C12H12N2O3/c1-7-9-5-3-4-6-10(9)11(15)14(13-7)8(2)12(16)17/h3-6,8H,1-2H3,(H,16,17)
InChIKey
WQKSXQSNUARHNX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(n1nc(C)c2c(c1=O)cccc2)C
Isomeric Smiles
c1ccc2c(c1)c(nn(c2=O)C(C(=O)O)C)C
Calculated Properties
JChem
Acid pKa
3.3889487
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.9927959
LogD (pH = 7.4)
-2.3002546
Log P
1.1054577
Molar Refractivity
61.4715
Polarizability
22.915033
Polar Surface Area
69.97
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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