Molecule

ID:116622

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₅O₂
Molecular Mass
233.22664
Exact Mass
233.09127462
Charge
0
InChI
InChI=1S/C10H11N5O2/c1-17-7-4-2-3-6(5-7)15-9(11)8(10(12)16)13-14-15/h2-5H,11H2,1H3,(H2,12,16)
InChIKey
SSABFBOCWBAVSV-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)n1nnc(c1N)C(=O)N
Isomeric Smiles
n1(c(c(nn1)C(=O)N)N)c1cc(OC)ccc1
Calculated Properties
JChem
Acid pKa
13.046146
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.6673717
LogD (pH = 7.4)
0.6673738
Log P
0.6673729
Molar Refractivity
61.9
Polarizability
23.067867
Polar Surface Area
109.05
Rotatable Bonds
3
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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