Molecule

ID:105372

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₆BrNO
Molecular Mass
328.28774
Exact Mass
327.11977646
Charge
0
InChI
InChI=1S/C16H25NO.BrH/c1-3-9-17(10-4-2)15-7-5-13-6-8-16(18)12-14(13)11-15;/h6,8,12,15,18H,3-5,7,9-11H2,1-2H3;1H
InChIKey
ODNDMTWHRYECKX-UHFFFAOYSA-N
Canonic Smiles
CCCN(C1CCc2c(C1)cc(cc2)O)CCC.Br
Isomeric Smiles
Br.CCCN(CCC)C1CCc2c(C1)cc(O)cc2
Calculated Properties
JChem
Acid pKa
10.027427
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.71101534
LogD (pH = 7.4)
1.1492963
Log P
3.2832425
Molar Refractivity
77.4626
Polarizability
30.018217
Polar Surface Area
23.47
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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