Molecule

ID:115425

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N₃O₃
Molecular Mass
263.29238
Exact Mass
263.12699142
Charge
0
InChI
InChI=1S/C13H17N3O3/c1-7(2)5-8-6-14-11-9(10(8)17)12(18)16(4)13(19)15(11)3/h6-7H,5H2,1-4H3,(H,14,17)
InChIKey
NWVIVVYVVXWSKF-UHFFFAOYSA-N
Canonic Smiles
CC(Cc1cnc2c(c1O)c(=O)n(c(=O)n2C)C)C
Isomeric Smiles
n1(c(=O)n(c2c(c1=O)c(c(cn2)CC(C)C)O)C)C
Calculated Properties
JChem
Acid pKa
8.814022
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.2472713
LogD (pH = 7.4)
2.231416
Log P
2.2474873
Molar Refractivity
70.718
Polarizability
26.216555
Polar Surface Area
73.74
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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