Molecule

ID:134256

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₂BrNO
Molecular Mass
324.25598
Exact Mass
323.08847633
Charge
0
InChI
InChI=1S/C16H21NO.BrH/c18-12-5-4-11-9-15-13-3-1-2-6-16(13,7-8-17-15)14(11)10-12;/h4-5,10,13,15,17-18H,1-3,6-9H2;1H/t13-,15+,16+;/m1./s1
InChIKey
LJAQABDSIONCIU-KHUAAREISA-N
Canonic Smiles
Oc1ccc2c(c1)[C@@]13CCCC[C@@H]3[C@@H](C2)NCC1.Br
Isomeric Smiles
c1cc2c(cc1O)[C@]13CCCC[C@@H]1[C@@H](C2)NCC3.Br
Calculated Properties
JChem
Acid pKa
9.889251
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.26205033
LogD (pH = 7.4)
0.30359328
Log P
2.3568482
Molar Refractivity
72.7862
Polarizability
28.541584
Polar Surface Area
32.26
Rotatable Bonds
0
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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