Molecule

ID:18697

General Information
Structure
Molecular Formula
C₁₄H₁₈N₂O₂
Molecular Mass
246.30492
Exact Mass
246.13682783
Charge
0
InChI
InChI=1S/C14H18N2O2/c1-15(2)8-12(18)9-16-7-11(10-17)13-5-3-4-6-14(13)16/h3-7,10,12,18H,8-9H2,1-2H3
InChIKey
HKIBIKPQJCRKLF-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cn(c2c1cccc2)CC(CN(C)C)O
Isomeric Smiles
n1(cc(c2c1cccc2)C=O)CC(CN(C)C)O
Calculated Properties
JChem
Acid pKa
14.42323
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.4014543
LogD (pH = 7.4)
0.36275467
Log P
1.3964958
Molar Refractivity
72.6068
Polarizability
28.720095
Polar Surface Area
45.47
Rotatable Bonds
5
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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