Molecule

ID:20752

General Information
Structure
Molecular Formula
C₁₄H₂₁NO
Molecular Mass
219.32264
Exact Mass
219.1623143
Charge
0
InChI
InChI=1S/C14H21NO/c1-12-2-4-13(5-3-12)10-16-11-14-6-8-15-9-7-14/h2-5,14-15H,6-11H2,1H3
InChIKey
ZOYMTEVQXUVXLA-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)COCC1CCNCC1
Isomeric Smiles
N1CCC(COCc2ccc(cc2)C)CC1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.76461864
LogD (pH = 7.4)
-0.30386397
Log P
2.4668028
Molar Refractivity
67.6407
Polarizability
26.494343
Polar Surface Area
21.26
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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