Molecule

ID:34757

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆BrNO
Molecular Mass
270.16554
Exact Mass
269.04152614
Charge
0
InChI
InChI=1S/C12H16BrNO/c1-7-5-8(2)11(9(3)6-7)14-12(15)10(4)13/h5-6,10H,1-4H3,(H,14,15)
InChIKey
PFUNDKIYLSGFMW-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Br)C)Nc1c(C)cc(cc1C)C
Isomeric Smiles
N(c1c(cc(cc1C)C)C)C(=O)C(Br)C
Calculated Properties
JChem
Acid pKa
14.193581
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.042824
LogD (pH = 7.4)
4.042824
Log P
4.042824
Molar Refractivity
68.2752
Polarizability
25.007936
Polar Surface Area
29.1
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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