Molecule

ID:29624

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₇NO
Molecular Mass
249.39168
Exact Mass
249.20926449
Charge
0
InChI
InChI=1S/C16H27NO/c1-5-14(4)17-12-15-6-8-16(9-7-15)18-11-10-13(2)3/h6-9,13-14,17H,5,10-12H2,1-4H3
InChIKey
XTHNBNOVPCHQDR-UHFFFAOYSA-N
Canonic Smiles
CCC(NCc1ccc(cc1)OCCC(C)C)C
Isomeric Smiles
N(Cc1ccc(cc1)OCCC(C)C)C(CC)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0673696
LogD (pH = 7.4)
1.8448467
Log P
4.280747
Molar Refractivity
77.8828
Polarizability
30.991714
Polar Surface Area
21.26
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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