Molecule

ID:744

General Information
Structure
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Molecular Formula
C₁₅H₂₃NO₂
Molecular Mass
249.34862
Exact Mass
249.17287898
Charge
0
InChI
InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3
InChIKey
PAZJSJFMUHDSTF-UHFFFAOYSA-N
Canonic Smiles
C=CCc1ccccc1OCC(CNC(C)C)O
Isomeric Smiles
O(CC(O)CNC(C)C)c1c(CC=C)cccc1
Calculated Properties
JChem
LogD (pH = 7.4)
0.47
LogD (pH = 5.5)
-0.50
Log P
2.69
Rotatable Bonds
8
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
9.67
Polar Surface Area
41.49
Polarizability
29.38
Molar Refractivity
74.66
LOG S
-2.83
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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