Molecule

ID:114510

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₃O₃
Molecular Mass
259.26062
Exact Mass
259.09569129
Charge
0
InChI
InChI=1S/C13H13N3O3/c17-12-7-6-11(10-4-1-2-8-14-10)15-16(12)9-3-5-13(18)19/h1-2,4,6-8H,3,5,9H2,(H,18,19)
InChIKey
UQYWRNDMBCZTBW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCn1nc(ccc1=O)c1ccccn1
Isomeric Smiles
n1n(c(=O)ccc1c1ncccc1)CCCC(=O)O
Calculated Properties
JChem
Acid pKa
3.8573697
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.982767
LogD (pH = 7.4)
-2.5228758
Log P
0.46790943
Molar Refractivity
68.6102
Polarizability
25.682665
Polar Surface Area
82.86
Rotatable Bonds
5
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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