Molecule

ID:115756

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃O
Molecular Mass
201.22454
Exact Mass
201.09021199
Charge
0
InChI
InChI=1S/C11H11N3O/c1-2-4-8(5-3-1)10-13-11(15-14-10)9-6-12-7-9/h1-5,9,12H,6-7H2
InChIKey
PNTXXUOJJRYJRV-UHFFFAOYSA-N
Canonic Smiles
N1CC(C1)c1onc(n1)c1ccccc1
Isomeric Smiles
n1c(onc1c1ccccc1)C1CNC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.3511493
LogD (pH = 7.4)
0.10602766
Log P
1.8246096
Molar Refractivity
67.4475
Polarizability
21.95401
Polar Surface Area
50.95
Rotatable Bonds
2
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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