Molecule

ID:71232

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅Br₂NO
Molecular Mass
349.0616
Exact Mass
346.95203811
Charge
0
InChI
InChI=1S/C12H14BrNO.BrH/c13-11-9-14(7-6-12(11)15)8-10-4-2-1-3-5-10;/h1-5,11H,6-9H2;1H
InChIKey
WAXUDOAUXCKKAK-UHFFFAOYSA-N
Canonic Smiles
O=C1CCN(CC1Br)Cc1ccccc1.Br
Isomeric Smiles
Br.O=C1CCN(Cc2ccccc2)CC1Br
Calculated Properties
JChem
Acid pKa
16.237585
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.5595717
LogD (pH = 7.4)
2.7200518
Log P
2.7225347
Molar Refractivity
64.4488
Polarizability
24.892658
Polar Surface Area
20.31
Rotatable Bonds
2
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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