Molecule

ID:122451

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃O₄
Molecular Mass
261.23344
Exact Mass
261.07495585
Charge
0
InChI
InChI=1S/C12H11N3O4/c1-19-8-4-2-7(3-5-8)15-10(13)9(6-16)11(17)14-12(15)18/h2-6H,13H2,1H3,(H,14,17,18)
InChIKey
LFYCBSWYPMZDKU-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)n1c(=O)[nH]c(=O)c(c1N)C=O
Isomeric Smiles
n1(c(c(c(=O)[nH]c1=O)C=O)N)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
8.604946
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.20423761
LogD (pH = 7.4)
-0.2298718
Log P
-0.20390026
Molar Refractivity
75.1917
Polarizability
24.793564
Polar Surface Area
101.73
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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