Molecule

ID:116206

General Information
Structure
Molecular Formula
C₁₁H₁₃N₃O₄
Molecular Mass
251.23862
Exact Mass
251.09060591
Charge
0
InChI
InChI=1S/C11H13N3O4/c1-15-7-4-6(10-13-14-11(12)18-10)5-8(16-2)9(7)17-3/h4-5H,1-3H3,(H2,12,14)
InChIKey
UKCTUJXIEPYWIO-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1OC)OC)c1nnc(o1)N
Isomeric Smiles
o1c(nnc1N)c1cc(c(c(c1)OC)OC)OC
Calculated Properties
JChem
Acid pKa
12.889266
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.36176586
LogD (pH = 7.4)
0.36176473
Log P
0.36176604
Molar Refractivity
75.6485
Polarizability
24.479364
Polar Surface Area
92.63
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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