Molecule

ID:17405

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O
Molecular Mass
188.22578
Exact Mass
188.09496301
Charge
0
InChI
InChI=1S/C11H12N2O/c1-12-7-8-6-11(14)13-10-5-3-2-4-9(8)10/h2-6,12H,7H2,1H3,(H,13,14)
InChIKey
OWJYWDRFQHCJEO-UHFFFAOYSA-N
Canonic Smiles
CNCc1cc(O)nc2c1cccc2
Isomeric Smiles
c12c(nc(cc1CNC)O)cccc2
Calculated Properties
JChem
Acid pKa
11.302306
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.1621265
LogD (pH = 7.4)
0.06595075
Log P
1.8754928
Molar Refractivity
55.5217
Polarizability
22.801773
Polar Surface Area
45.15
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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