Molecule

ID:61654

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁NO₂
Molecular Mass
247.33274
Exact Mass
247.15722892
Charge
0
InChI
InChI=1S/C15H21NO2/c1-11-8-13(9-12(2)15(11)18)14(17)10-16-6-4-3-5-7-16/h8-9,18H,3-7,10H2,1-2H3
InChIKey
ZPLAVZIYVWQJAQ-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cc(C)c(c(c1)C)O)CN1CCCCC1
Isomeric Smiles
c1(C(=O)CN2CCCCC2)cc(c(c(c1)C)O)C
Calculated Properties
JChem
Acid pKa
8.472205
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.724117
LogD (pH = 7.4)
2.8704972
Log P
2.842462
Molar Refractivity
74.0951
Polarizability
28.202208
Polar Surface Area
40.54
Rotatable Bonds
3
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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