Molecule

ID:115116

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N₅O₃
Molecular Mass
291.30578
Exact Mass
291.13313943
Charge
0
InChI
InChI=1S/C13H17N5O3/c1-4-8-7(3)16-13(17-11(8)19)18-10(14)9(6-15-18)12(20)21-5-2/h6H,4-5,14H2,1-3H3,(H,16,17,19)
InChIKey
UJFXUVKZRPAWHH-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnn(c1N)c1nc(C)c(c(=O)[nH]1)CC
Isomeric Smiles
n1(c2[nH]c(=O)c(c(n2)C)CC)c(c(cn1)C(=O)OCC)N
Calculated Properties
JChem
Acid pKa
10.749173
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.1552103
LogD (pH = 7.4)
1.1551
Log P
1.155273
Molar Refractivity
88.6959
Polarizability
28.48588
Polar Surface Area
111.6
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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