Molecule

ID:118362

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O
Molecular Mass
188.22578
Exact Mass
188.09496301
Charge
0
InChI
InChI=1S/C11H12N2O/c12-9-4-7-2-1-3-13-10(14)6-8(5-9)11(7)13/h4-5H,1-3,6,12H2
InChIKey
ROOYAGVYKLFMRE-UHFFFAOYSA-N
Canonic Smiles
Nc1cc2CCCN3c2c(c1)CC3=O
Isomeric Smiles
N12C(=O)Cc3c1c(cc(c3)N)CCC2
Calculated Properties
JChem
Acid pKa
13.68464
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.5846444
LogD (pH = 7.4)
0.5915584
Log P
0.59164745
Molar Refractivity
55.3118
Polarizability
20.405773
Polar Surface Area
46.33
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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