Molecule

ID:57413

General Information
Structure
Molecular Formula
C₁₄H₂₁NO
Molecular Mass
219.32264
Exact Mass
219.1623143
Charge
0
InChI
InChI=1S/C14H21NO/c1-15(11-12-7-3-2-4-8-12)13-9-5-6-10-14(13)16/h2-4,7-8,13-14,16H,5-6,9-11H2,1H3/t13-,14-/m1/s1
InChIKey
JBKPJCRFOPWOGF-ZIAGYGMSSA-N
Canonic Smiles
CN([C@@H]1CCCC[C@H]1O)Cc1ccccc1
Isomeric Smiles
N([C@H]1[C@H](O)CCCC1)(Cc1ccccc1)C
Calculated Properties
JChem
Acid pKa
14.596681
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.74714315
LogD (pH = 7.4)
0.53483796
Log P
2.6390095
Molar Refractivity
66.9764
Polarizability
26.501024
Polar Surface Area
23.47
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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