Molecule

ID:115110

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₅O₃
Molecular Mass
263.25262
Exact Mass
263.1018393
Charge
0
InChI
InChI=1S/C11H13N5O3/c1-3-19-10(18)7-5-13-16(9(7)12)11-14-6(2)4-8(17)15-11/h4-5H,3,12H2,1-2H3,(H,14,15,17)
InChIKey
OGKKJBQATKFUPV-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnn(c1N)c1nc(C)cc(=O)[nH]1
Isomeric Smiles
n1(c2[nH]c(=O)cc(n2)C)c(c(cn1)C(=O)OCC)N
Calculated Properties
JChem
Acid pKa
10.802398
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.31509095
LogD (pH = 7.4)
0.3150007
Log P
0.31515378
Molar Refractivity
79.7378
Polarizability
24.837177
Polar Surface Area
111.6
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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