Molecule

ID:133267

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₆BrNO
Molecular Mass
328.28774
Exact Mass
327.11977646
Charge
0
InChI
InChI=1S/C16H25NO.BrH/c1-3-10-17(11-4-2)14-9-8-13-6-5-7-16(18)15(13)12-14;/h5-7,14,18H,3-4,8-12H2,1-2H3;1H/t14-;/m0./s1
InChIKey
BATPBOZTBNNDLN-UQKRIMTDSA-N
Canonic Smiles
CCCN([C@H]1CCc2c(C1)c(O)ccc2)CCC.Br
Isomeric Smiles
CCCN(CCC)[C@H]1CCc2cccc(c2C1)O.Br
Calculated Properties
JChem
Acid pKa
9.8180685
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.726973
LogD (pH = 7.4)
1.4670886
Log P
3.539658
Molar Refractivity
77.4626
Polarizability
30.019728
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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