Molecule

ID:34319

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₄O₄
Molecular Mass
288.25878
Exact Mass
288.08585488
Charge
0
InChI
InChI=1S/C13H12N4O4/c1-21-13(20)10(15-16-14)6-7-17-11(18)8-4-2-3-5-9(8)12(17)19/h2-5,10H,6-7H2,1H3
InChIKey
LKDVLJWEIONBHE-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C(N=[N+]=[N-])CCN1C(=O)c2c(C1=O)cccc2
Isomeric Smiles
c1cc2c(cc1)C(=O)N(C2=O)CCC(C(=O)OC)N=[N+]=[N-]
Calculated Properties
JChem
Acid pKa
4.625478
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
0.84418434
LogD (pH = 7.4)
0.82930803
Log P
0.9431349
Molar Refractivity
72.2607
Polarizability
26.526867
Polar Surface Area
93.11
Rotatable Bonds
6
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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