Molecule
ID:115808
General Information
Molecular Formula
C₁₀H₁₁N₃O₃
Molecular Mass
221.21264
Exact Mass
221.08004123
Charge
0
InChI
InChI=1S/C10H11N3O3/c1-14-7-5-3-4-6(8(7)15-2)9-12-13-10(11)16-9/h3-5H,1-2H3,(H2,11,13)
InChIKey
MUHOWTKEFHYBKI-UHFFFAOYSA-N
Canonic Smiles
COc1c(OC)cccc1c1nnc(o1)N
Isomeric Smiles
c1(oc(nn1)N)c1c(c(OC)ccc1)OC
Calculated Properties
JChem
Acid pKa
12.616131
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.5194372
LogD (pH = 7.4)
0.5194348
Log P
0.5194373
Molar Refractivity
69.1853
Polarizability
21.934937
Polar Surface Area
83.4
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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