Molecule

ID:103964

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₆BrNO₂
Molecular Mass
344.28714
Exact Mass
343.11469108
Charge
0
InChI
InChI=1S/C16H25NO2.BrH/c1-3-7-17(8-4-2)14-6-5-12-10-15(18)16(19)11-13(12)9-14;/h10-11,14,18-19H,3-9H2,1-2H3;1H
InChIKey
GZOJEABHQFAWDU-UHFFFAOYSA-N
Canonic Smiles
CCCN(C1CCc2c(C1)cc(c(c2)O)O)CCC.Br
Isomeric Smiles
Br.CCCN(CCC)C1CCc2cc(O)c(O)cc2C1
Calculated Properties
JChem
Acid pKa
10.895391
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.41178796
LogD (pH = 7.4)
0.9543408
Log P
2.7286534
Molar Refractivity
79.4435
Polarizability
30.59782
Polar Surface Area
43.7
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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