Molecule

ID:40254

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃N₃O₄
Molecular Mass
287.27072
Exact Mass
287.09060591
Charge
0
InChI
InChI=1S/C14H13N3O4/c1-2-21-14(20)11-9-10(15-16-11)13(19)17(12(9)18)8-6-4-3-5-7-8/h3-7,9-10,15H,2H2,1H3
InChIKey
CHJPNVLGYGRHOY-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1=NNC2C1C(=O)N(C2=O)c1ccccc1
Isomeric Smiles
C12C(C(=O)N(C1=O)c1ccccc1)NN=C2C(=O)OCC
Calculated Properties
JChem
Acid pKa
6.470292
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.3475665
LogD (pH = 7.4)
0.44109285
Log P
1.3913773
Molar Refractivity
82.0567
Polarizability
27.86738
Polar Surface Area
88.07
Rotatable Bonds
4
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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