Molecule

ID:116521

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₄O₃
Molecular Mass
276.29114
Exact Mass
276.12224039
Charge
0
InChI
InChI=1S/C13H16N4O3/c1-9-7-11(20-17-9)3-2-6-19-12-5-4-10(8-15-12)13(14)16-18/h4-5,7-8,18H,2-3,6H2,1H3,(H2,14,16)
InChIKey
VAGAMWTXYDQBDB-UHFFFAOYSA-N
Canonic Smiles
O/N=C(/c1ccc(nc1)OCCCc1onc(c1)C)\N
Isomeric Smiles
n1oc(cc1C)CCCOc1ncc(/C(=N/O)/N)cc1
Calculated Properties
JChem
Acid pKa
11.248289
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.8101158
LogD (pH = 7.4)
0.8270745
Log P
0.8273586
Molar Refractivity
73.7336
Polarizability
27.345146
Polar Surface Area
106.76
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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