Molecule

ID:60008

General Information
Structure
Molecular Formula
C₁₀H₁₁N₃O₃
Molecular Mass
221.21264
Exact Mass
221.08004123
Charge
0
InChI
InChI=1S/C10H11N3O3/c1-15-7-3-5-6(4-8(7)16-2)12-10(11)13-9(5)14/h3-4H,1-2H3,(H3,11,12,13,14)
InChIKey
OEASVAKVZYHCQH-UHFFFAOYSA-N
Canonic Smiles
COc1cc2nc(N)[nH]c(=O)c2cc1OC
Isomeric Smiles
[nH]1c(=O)c2c(nc1N)cc(c(c2)OC)OC
Calculated Properties
JChem
Acid pKa
11.433478
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.06825118
LogD (pH = 7.4)
0.18027772
Log P
0.18171911
Molar Refractivity
59.1151
Polarizability
21.230999
Polar Surface Area
85.94
Rotatable Bonds
2
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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