Molecule

ID:92516

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃O
Molecular Mass
189.21384
Exact Mass
189.09021199
Charge
0
InChI
InChI=1S/C10H11N3O/c14-6-10-3-1-2-9(4-10)5-13-8-11-7-12-13/h1-4,7-8,14H,5-6H2
InChIKey
PZRKSBSNVMSIJI-UHFFFAOYSA-N
Canonic Smiles
OCc1cccc(c1)Cn1cncn1
Isomeric Smiles
OCc1cccc(c1)Cn1ncnc1
Calculated Properties
JChem
Acid pKa
15.004235
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.67148703
LogD (pH = 7.4)
0.6717068
Log P
0.6717096
Molar Refractivity
65.564
Polarizability
20.064053
Polar Surface Area
50.94
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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