Molecule

ID:85337

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₃O₃
Molecular Mass
259.26062
Exact Mass
259.09569129
Charge
0
InChI
InChI=1S/C13H13N3O3/c17-9-10-12(15-5-7-19-8-6-15)14-11-3-1-2-4-16(11)13(10)18/h1-4,9H,5-8H2
InChIKey
NWYVTRPHYSYEFE-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(nc2n(c1=O)cccc2)N1CCOCC1
Isomeric Smiles
n1c2ccccn2c(=O)c(c1N1CCOCC1)C=O
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
0.062598206
LogD (pH = 7.4)
0.062621355
Log P
0.062621646
Molar Refractivity
80.1578
Polarizability
25.654623
Polar Surface Area
62.21
Rotatable Bonds
2
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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