Molecule

ID:22918

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈N₂O
Molecular Mass
254.32692
Exact Mass
254.14191321
Charge
0
InChI
InChI=1S/C16H18N2O/c1-12-14(17)8-5-9-15(12)18-16(19)11-10-13-6-3-2-4-7-13/h2-9H,10-11,17H2,1H3,(H,18,19)
InChIKey
PXWBNYJKDATHCX-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cccc(c1C)N)CCc1ccccc1
Isomeric Smiles
c1(c(NC(=O)CCc2ccccc2)cccc1N)C
Calculated Properties
JChem
Acid pKa
14.279585
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.1640172
LogD (pH = 7.4)
3.1742282
Log P
3.17436
Molar Refractivity
79.9855
Polarizability
29.565378
Polar Surface Area
55.12
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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