Molecule

ID:77422

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃O₄
Molecular Mass
261.23344
Exact Mass
261.07495585
Charge
0
InChI
InChI=1S/C12H11N3O4/c1-15-12(19)8-5-3-2-4-7(8)10(14-15)11(18)13-6-9(16)17/h2-5H,6H2,1H3,(H,13,18)(H,16,17)
InChIKey
TUSONUJLTMWTEK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CNC(=O)c1nn(C)c(=O)c2c1cccc2
Isomeric Smiles
n1c(c2ccccc2c(=O)n1C)C(=O)NCC(=O)O
Calculated Properties
JChem
Acid pKa
3.2560375
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.3114717
LogD (pH = 7.4)
-3.5220277
Log P
-0.08697893
Molar Refractivity
65.4914
Polarizability
24.208937
Polar Surface Area
99.07
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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