Molecule
ID:66692
General Information
Molecular Formula
C₁₁H₁₁N₃O
Molecular Mass
201.22454
Exact Mass
201.09021199
Charge
0
InChI
InChI=1S/C11H11N3O/c12-10-11(14-7-6-13-10)15-8-9-4-2-1-3-5-9/h1-7H,8H2,(H2,12,13)
InChIKey
QKEQFJXWHGVJJU-UHFFFAOYSA-N
Canonic Smiles
Nc1nccnc1OCc1ccccc1
Isomeric Smiles
c1(c(nccn1)OCc1ccccc1)N
Calculated Properties
JChem
Acid pKa
17.62193
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.4645761
LogD (pH = 7.4)
1.4646904
Log P
1.4646919
Molar Refractivity
58.1474
Polarizability
21.788134
Polar Surface Area
61.03
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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