Molecule

ID:22830

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆N₂O₂
Molecular Mass
208.25694
Exact Mass
208.12117776
Charge
0
InChI
InChI=1S/C11H16N2O2/c1-3-4-11(14)13-9-7-8(12)5-6-10(9)15-2/h5-7H,3-4,12H2,1-2H3,(H,13,14)
InChIKey
KRHILNALWGGEKV-UHFFFAOYSA-N
Canonic Smiles
CCCC(=O)Nc1cc(N)ccc1OC
Isomeric Smiles
c1(NC(=O)CCC)cc(N)ccc1OC
Calculated Properties
JChem
Acid pKa
12.417435
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.3001518
LogD (pH = 7.4)
1.3685136
Log P
1.3694634
Molar Refractivity
61.3125
Polarizability
22.550665
Polar Surface Area
64.35
Rotatable Bonds
4
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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