Molecule

ID:116255

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃O
Molecular Mass
189.21384
Exact Mass
189.09021199
Charge
0
InChI
InChI=1S/C10H11N3O/c1-6-3-4-8(5-7(6)2)9-12-13-10(11)14-9/h3-5H,1-2H3,(H2,11,13)
InChIKey
NAONXQCGDDBKBD-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(o1)c1ccc(c(c1)C)C
Isomeric Smiles
o1c(nnc1N)c1cc(c(cc1)C)C
Calculated Properties
JChem
Acid pKa
12.96493
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8616225
LogD (pH = 7.4)
1.8616215
Log P
1.8616226
Molar Refractivity
66.3413
Polarizability
20.37483
Polar Surface Area
64.94
Rotatable Bonds
1
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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