Molecule

ID:74062

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃O₄
Molecular Mass
261.23344
Exact Mass
261.07495585
Charge
0
InChI
InChI=1S/C12H11N3O4/c1-3-18-12(16)9-6(2)15(17)8-5-4-7-11(10(8)9)14-19-13-7/h4-5,17H,3H2,1-2H3
InChIKey
WNYUNHCDFJJTNM-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(C)n(c2c1c1nonc1cc2)O
Isomeric Smiles
n1(c(c(c2c1ccc1nonc21)C(=O)OCC)C)O
Calculated Properties
JChem
Acid pKa
10.877371
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.3095698
LogD (pH = 7.4)
1.3094276
Log P
1.3095717
Molar Refractivity
68.3202
Polarizability
26.841566
Polar Surface Area
90.38
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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