Molecule

ID:22744

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈N₂O
Molecular Mass
206.28412
Exact Mass
206.14191321
Charge
0
InChI
InChI=1S/C12H18N2O/c1-8-5-6-9(13)7-10(8)14-11(15)12(2,3)4/h5-7H,13H2,1-4H3,(H,14,15)
InChIKey
LFTBLXHKJRTFKB-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C)(C)C)Nc1cc(N)ccc1C
Isomeric Smiles
C(=O)(Nc1cc(N)ccc1C)C(C)(C)C
Calculated Properties
JChem
Acid pKa
13.952647
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.6555805
LogD (pH = 7.4)
2.6944687
Log P
2.694988
Molar Refractivity
64.365
Polarizability
23.637241
Polar Surface Area
55.12
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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