Molecule

ID:58114

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₁NO
Molecular Mass
219.32264
Exact Mass
219.1623143
Charge
0
InChI
InChI=1S/C14H21NO/c16-12-14-7-4-9-15(11-14)10-8-13-5-2-1-3-6-13/h1-3,5-6,14,16H,4,7-12H2
InChIKey
QGBXUMKPLRBNRM-UHFFFAOYSA-N
Canonic Smiles
OCC1CCCN(C1)CCc1ccccc1
Isomeric Smiles
c1(ccccc1)CCN1CCCC(C1)CO
Calculated Properties
JChem
Acid pKa
15.431464
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.3448031
LogD (pH = 7.4)
-0.01206168
Log P
2.023521
Molar Refractivity
67.7992
Polarizability
26.424215
Polar Surface Area
23.47
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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