Molecule

ID:76735

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₄O₃
Molecular Mass
276.29114
Exact Mass
276.12224039
Charge
0
InChI
InChI=1S/C13H16N4O3/c1-9(2)20-11-5-3-10(4-6-11)12(7-13(18)19)17-8-14-15-16-17/h3-6,8-9,12H,7H2,1-2H3,(H,18,19)
InChIKey
XCZNTVSVPYVPAR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(n1cnnn1)c1ccc(cc1)OC(C)C
Isomeric Smiles
n1nncn1C(c1ccc(cc1)OC(C)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.5150902
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.50951535
LogD (pH = 7.4)
-1.9031681
Log P
1.4676596
Molar Refractivity
84.232
Polarizability
27.287354
Polar Surface Area
90.13
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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