Molecule

ID:22632

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O
Molecular Mass
218.29482
Exact Mass
218.14191321
Charge
0
InChI
InChI=1S/C13H18N2O/c14-11-7-4-8-12(9-11)15-13(16)10-5-2-1-3-6-10/h4,7-10H,1-3,5-6,14H2,(H,15,16)
InChIKey
LUBKHQVZKMSXIE-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CCCCC1)Nc1cccc(c1)N
Isomeric Smiles
C(=O)(Nc1cc(N)ccc1)C1CCCCC1
Calculated Properties
JChem
Acid pKa
13.966273
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.4807954
LogD (pH = 7.4)
2.4953437
Log P
2.4955325
Molar Refractivity
66.8236
Polarizability
24.827267
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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