Molecule

ID:40149

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂BrNO
Molecular Mass
278.14448
Exact Mass
277.01022601
Charge
0
InChI
InChI=1S/C13H12BrNO/c1-9-7-11(8-16)10(2)15(9)13-5-3-12(14)4-6-13/h3-8H,1-2H3
InChIKey
QMWVGJAFMIYQSZ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(n(c1C)c1ccc(cc1)Br)C
Isomeric Smiles
n1(c(cc(c1C)C=O)C)c1ccc(cc1)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.0581
LogD (pH = 7.4)
3.0581
Log P
3.0581
Molar Refractivity
80.3166
Polarizability
26.432493
Polar Surface Area
22.0
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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