Molecule

ID:22947

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂N₂O
Molecular Mass
282.38008
Exact Mass
282.17321333
Charge
0
InChI
InChI=1S/C18H22N2O/c1-12-15(19)6-5-7-16(12)20-17(21)13-8-10-14(11-9-13)18(2,3)4/h5-11H,19H2,1-4H3,(H,20,21)
InChIKey
OHAZJJCRPUVHIA-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)C(C)(C)C)Nc1cccc(c1C)N
Isomeric Smiles
C(=O)(Nc1c(c(N)ccc1)C)c1ccc(C(C)(C)C)cc1
Calculated Properties
JChem
Acid pKa
13.146783
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
4.2867355
LogD (pH = 7.4)
4.2945805
Log P
4.2946825
Molar Refractivity
89.999
Polarizability
33.149582
Polar Surface Area
55.12
Rotatable Bonds
3
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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