Molecule

ID:689

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₉NO
Molecular Mass
311.46106
Exact Mass
311.22491455
Charge
0
InChI
InChI=1S/C21H29NO/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2
InChIKey
YSXKPIUOCJLQIE-UHFFFAOYSA-N
Canonic Smiles
OC(C1CC2CC1C=C2)(c1ccccc1)CCN1CCCCC1
Isomeric Smiles
OC(C1C2CC(C1)C=C2)(CCN1CCCCC1)c1ccccc1
Calculated Properties
JChem
LogD (pH = 7.4)
1.50
LogD (pH = 5.5)
0.17
Log P
3.54
Rotatable Bonds
5
H Donor
1
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
9.45
Polar Surface Area
23.47
Polarizability
36.95
Molar Refractivity
97.02
LOG S
-3.33
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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