Molecule

ID:76599

General Information
Structure
Molecular Formula
C₁₀H₁₁N₅O₂
Molecular Mass
233.22664
Exact Mass
233.09127462
Charge
0
InChI
InChI=1S/C10H11N5O2/c1-17-7-4-2-6(3-5-7)15-13-8(10(12)16)9(11)14-15/h2-5H,1H3,(H2,11,14)(H2,12,16)
InChIKey
FYCHFSWILXTROZ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)n1nc(c(n1)N)C(=O)N
Isomeric Smiles
n1(c2ccc(cc2)OC)nc(N)c(n1)C(=O)N
Calculated Properties
JChem
Acid pKa
10.507506
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.5658952
LogD (pH = 7.4)
0.5655855
Log P
0.5659
Molar Refractivity
73.8511
Polarizability
23.047762
Polar Surface Area
109.05
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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