Molecule

ID:527

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₇NO₂
Molecular Mass
289.41248
Exact Mass
289.20417911
Charge
0
InChI
InChI=1S/C18H27NO2/c1-2-3-15-21-17-9-7-16(8-10-17)18(20)11-14-19-12-5-4-6-13-19/h7-10H,2-6,11-15H2,1H3
InChIKey
BZEWSEKUUPWQDQ-UHFFFAOYSA-N
Canonic Smiles
CCCCOc1ccc(cc1)C(=O)CCN1CCCCC1
Isomeric Smiles
O=C(CCN1CCCCC1)c1ccc(OCCCC)cc1
Calculated Properties
JChem
LogD (pH = 7.4)
2.67
LogD (pH = 5.5)
0.90
Log P
3.68
Rotatable Bonds
8
H Donor
0
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
8.36
Polar Surface Area
29.54
Polarizability
35.50
Molar Refractivity
87.07
LOG S
-3.52
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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