Molecule

ID:35604

General Information
Structure
Molecular Formula
C₁₂H₁₆BrNO
Molecular Mass
270.16554
Exact Mass
269.04152614
Charge
0
InChI
InChI=1S/C12H16BrNO/c1-3-11(13)12(15)14(4-2)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3
InChIKey
DZUHMVCIFVWFLH-UHFFFAOYSA-N
Canonic Smiles
CCN(c1ccccc1)C(=O)C(CC)Br
Isomeric Smiles
C(=O)(N(c1ccccc1)CC)C(Br)CC
Calculated Properties
JChem
Acid pKa
19.215069
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.245956
LogD (pH = 7.4)
3.245956
Log P
3.245956
Molar Refractivity
65.5401
Polarizability
25.224209
Polar Surface Area
20.31
Rotatable Bonds
4
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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