Molecule

ID:45919

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆BrNO
Molecular Mass
270.16554
Exact Mass
269.04152614
Charge
0
InChI
InChI=1S/C12H16BrNO/c1-8(2)11-5-9(13)3-4-12(11)15-10-6-14-7-10/h3-5,8,10,14H,6-7H2,1-2H3
InChIKey
OGQPIONTQZPGLY-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)C(C)C)OC1CNC1
Isomeric Smiles
c1(c(cc(cc1)Br)C(C)C)OC1CNC1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.4987562
LogD (pH = 7.4)
2.146637
Log P
3.353175
Molar Refractivity
64.7604
Polarizability
25.501291
Polar Surface Area
21.26
Rotatable Bonds
3
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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