Molecule

ID:89146

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃O₃
Molecular Mass
221.21264
Exact Mass
221.08004123
Charge
0
InChI
InChI=1S/C10H11N3O3/c1-5-7-8(16-3)6(10(14)15)4-11-9(7)13(2)12-5/h4H,1-3H3,(H,14,15)
InChIKey
FGSLAFUKFLYMRQ-UHFFFAOYSA-N
Canonic Smiles
COc1c(cnc2c1c(C)nn2C)C(=O)O
Isomeric Smiles
n1c(c2c(ncc(c2OC)C(=O)O)n1C)C
Calculated Properties
JChem
Acid pKa
4.510817
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.8306649
LogD (pH = 7.4)
-2.6002917
Log P
0.2010552
Molar Refractivity
67.3957
Polarizability
21.522545
Polar Surface Area
77.24
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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