Molecule

ID:115515

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₄O₃
Molecular Mass
276.29114
Exact Mass
276.12224039
Charge
0
InChI
InChI=1S/C13H16N4O3/c1-7-6-11(18)15-13(14-7)17-9(3)10(8(2)16-17)4-5-12(19)20/h6H,4-5H2,1-3H3,(H,19,20)(H,14,15,18)
InChIKey
RVWRVGMQONRECI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1c(C)nn(c1C)c1nc(C)cc(=O)[nH]1
Isomeric Smiles
c1(n2nc(c(c2C)CCC(=O)O)C)[nH]c(=O)cc(n1)C
Calculated Properties
JChem
Acid pKa
3.913372
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.2125148
LogD (pH = 7.4)
-2.7883718
Log P
0.012808409
Molar Refractivity
84.66
Polarizability
26.951778
Polar Surface Area
96.58
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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