Molecule

ID:75925

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O
Molecular Mass
203.24042
Exact Mass
203.10586205
Charge
0
InChI
InChI=1S/C11H13N3O/c1-8-13-11(15-14-8)10-6-4-3-5-9(10)7-12-2/h3-6,12H,7H2,1-2H3
InChIKey
LJDBGVKOXDSIQQ-UHFFFAOYSA-N
Canonic Smiles
CNCc1ccccc1c1onc(n1)C
Isomeric Smiles
o1nc(nc1c1c(cccc1)CNC)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.435659
LogD (pH = 7.4)
-0.44082037
Log P
1.8810043
Molar Refractivity
69.6481
Polarizability
22.682766
Polar Surface Area
50.95
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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