Molecule

ID:61964

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁NO₂
Molecular Mass
247.33274
Exact Mass
247.15722892
Charge
0
InChI
InChI=1S/C15H21NO2/c1-12(2)18-15-6-5-13(11-17)9-14(15)10-16-7-3-4-8-16/h5-6,9,11-12H,3-4,7-8,10H2,1-2H3
InChIKey
KWOPYDHXAZUUOS-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(c(c1)CN1CCCC1)OC(C)C
Isomeric Smiles
c1(c(OC(C)C)ccc(c1)C=O)CN1CCCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.7191667
LogD (pH = 7.4)
2.3293242
Log P
2.6486542
Molar Refractivity
74.3563
Polarizability
28.426
Polar Surface Area
29.54
Rotatable Bonds
5
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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