Molecule

ID:20693

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₅NO
Molecular Mass
247.3758
Exact Mass
247.19361443
Charge
0
InChI
InChI=1S/C16H25NO/c1-12(2)15-7-6-13(3)9-16(15)18-11-14-5-4-8-17-10-14/h6-7,9,12,14,17H,4-5,8,10-11H2,1-3H3
InChIKey
VUCMTUYAZRFEFZ-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)OCC1CCCNC1)C(C)C
Isomeric Smiles
c1(c(ccc(c1)C)C(C)C)OCC1CNCCC1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.49803355
LogD (pH = 7.4)
1.1556208
Log P
3.7199209
Molar Refractivity
76.6288
Polarizability
30.095072
Polar Surface Area
21.26
Rotatable Bonds
4
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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